From owner-chemistry@ccl.net Mon Jun  3 08:02:00 2013
From: "Daorina Sharnod rina.dao.[a].gmail.com" <owner-chemistry[a]server.ccl.net>
To: CCL
Subject: CCL:G: requirements in calculating charged species with gaussian
Message-Id: <-48768-130601140929-20107-28wb0YNcahsH2dkpEPxA5w[a]server.ccl.net>
X-Original-From: "Daorina  Sharnod" <rina.dao=gmail.com>
Date: Sat, 1 Jun 2013 14:09:28 -0400


Sent to CCL by: "Daorina  Sharnod" [rina.dao:_:gmail.com]
Dear all!
I have been calculating a salt with a two valence cation baring two pyridinium cations and two [BF4-]s.The question arises that whether the method for calculating neutral compounds is suitable for ionic species. For the parent compound without the pyridine substituent,both a 6-31g(d,p) and high basis set calculation(6-311++G(d,p)for single point energy and 6-311+G(d)for zero-point energy correction) in geometric optimization and transition state identification of hydrogen atom transfer from toluene to the compound are carried out using b3lyp functional. The calculated activation energies are not so different between the one in 6-31G(d,p) and in high basis set. 

So basicly,the problem is can a b3lyp/6-31G(d,p) method still be good for optimization and reaction barrier calculation on the salt? Should there be any concern in the functional and basis set if a highly charged species is to be calculated in gaussian?

I would be grateful if anyone offers a suggestion!

Best regards!

sincerely
Daorina


From owner-chemistry@ccl.net Mon Jun  3 08:37:00 2013
From: "Nacer Idrissi nacer.idrissi=univ-lille1.fr" <owner-chemistry+/-server.ccl.net>
To: CCL
Subject: CCL: EMLG-JMLG conference
Message-Id: <-48769-130603032027-788-ySvM6y6Xg74AGesxZD2Atg+/-server.ccl.net>
X-Original-From: Nacer Idrissi <nacer.idrissi . univ-lille1.fr>
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Date: Mon, 03 Jun 2013 09:20:02 +0200
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Sent to CCL by: Nacer Idrissi [nacer.idrissi+*+univ-lille1.fr]
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With this message I want to remind you about the Meeting of the European 
and Japanese Molecular Liquid Groups , entitled "*Global Perspectives in 
the Structure and Dynamics in Liquids and Mixtures : Experiment and 
Simulation" *which will be held in Lille, France, September 9-13 2013.

The European Molecular Liquids Group (EMLG) and the Japanese Molecular 
Liquids Group (JMLG) are interdisciplinary groups covering the molecular 
aspects of fluids in Physics, Chemistry and Biology. The European group 
was founded in 1982 and was joined by the Japanese group in 1996.Annual 
meetings have been organized since 1982 in different countries with 
varying focus in order to cooperate internationally and to coordinate 
activities in this field. Traditionally, a special issue of the Journal 
of Molecular Liquids covers the scientific contributions to the 
meetings. The EMLG/JMLG (European/Japanese Molecular Liquids Group) 
annual meeting 2013 is held at the university of Lille 1 Sciences and 
Technologies, Villeneuve d'Ascq, France. It is aimed to present the most 
recent experimental methods, theoretical approaches and simulations 
leading to better understanding of the structure and dynamics in the 
following areas :

  * Liquids and solutions at normal and supercritical fluids
  * Ionic liquids and their mixtures
  * Clathrate hydrates formation from liquid water or ionic liquid phases
  * Supercooled liquids and glassy systems
  * Biological systems


The conference web site : http://emlg2013.univ-lille1.fr/

Enclosed please find the second circular of the conference.

The deadlines:

Abstract submission10 June

Confirmation of acceptance 20 June

Registration with discount    10 June

Program 15 August

We invite you to submit contributions through the conference webpage.

Looking forward to welcoming you in Lille.

Prof A. Idrissi

Chair of the Organizing Committee

Of the EMLG/JMLG 2013 Meeting
-- 

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<html>
  <head>

    <meta http-equiv="content-type" content="text/html; charset=ISO-8859-1">
  </head>
  <body text="#000000" bgcolor="#FFFFFF">
    <p class="MsoNormal"><span style="mso-ansi-language:EN-US"
        lang="EN-US">With this message I want to remind you about the
        Meeting of the European and Japanese Molecular Liquid Groups ,
        entitled &#8220;</span><b style="mso-bidi-font-weight:normal"><span
          style="font-size:12.0pt;mso-ansi-language:EN-US" lang="EN-US">Global



          Perspectives in the Structure and Dynamics in Liquids and
          Mixtures : Experiment and Simulation&#8221; </span></b><span
        style="font-size:12.0pt;mso-ansi-language: EN-US" lang="EN-US">which


        will be held in Lille, France, September 9-13 2013.<o:p></o:p></span></p>
    <p class="MsoNormal"> </p>
    <p class="MsoNormal">
      <link rel="File-List"
href="file:///C:%5CUsers%5CNacer%5CAppData%5CLocal%5CTemp%5Cmsohtmlclip1%5C01%5Cclip_filelist.xml">
      <link rel="themeData"
href="file:///C:%5CUsers%5CNacer%5CAppData%5CLocal%5CTemp%5Cmsohtmlclip1%5C01%5Cclip_themedata.thmx">
      <link rel="colorSchemeMapping"
href="file:///C:%5CUsers%5CNacer%5CAppData%5CLocal%5CTemp%5Cmsohtmlclip1%5C01%5Cclip_colorschememapping.xml">
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    <p class="MsoNormal"
      style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span
        style="font-size:12.0pt;font-family:&quot;Times New
        Roman&quot;,&quot;serif&quot;;
        color:black;mso-ansi-language:HU;mso-fareast-language:HU"
        lang="HU">The European Molecular Liquids Group (EMLG) and the
        Japanese Molecular Liquids Group (JMLG) are interdisciplinary
        groups covering the molecular aspects of fluids in Physics,
        Chemistry and Biology. The European group was founded in 1982
        and was joined by the Japanese group in 1996.<span
          style="background:white"> </span>Annual meetings have been
        organized since 1982 in different countries with varying focus
        in order to cooperate internationally and to coordinate
        activities in this field. Traditionally, a special issue of the
        Journal of Molecular Liquids covers the scientific contributions
        to the meetings.&nbsp;The EMLG/JMLG (European/Japanese Molecular
        Liquids Group) annual meeting 2013 is held at the university of
        Lille 1 Sciences and Technologies, Villeneuve d&#8217;Ascq, France.&nbsp;&nbsp;
        It is aimed to present the most recent experimental methods,
        theoretical approaches and simulations leading to better
        understanding of the structure and dynamics in the following
        areas :<o:p></o:p></span></p>
    <p class="MsoNormal"> </p>
    <p class="MsoNormal">
      <link rel="File-List"
href="file:///C:%5CUsers%5CNacer%5CAppData%5CLocal%5CTemp%5Cmsohtmlclip1%5C01%5Cclip_filelist.xml">
      <link rel="themeData"
href="file:///C:%5CUsers%5CNacer%5CAppData%5CLocal%5CTemp%5Cmsohtmlclip1%5C01%5Cclip_themedata.thmx">
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href="file:///C:%5CUsers%5CNacer%5CAppData%5CLocal%5CTemp%5Cmsohtmlclip1%5C01%5Cclip_colorschememapping.xml">
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    <ul type="disc">
      <li class="MsoNormal"
        style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
        text-align:left;mso-list:l0 level1 lfo1;tab-stops:list 36.0pt"><span
          style="font-size:12.0pt;font-family:&quot;Times New
          Roman&quot;,&quot;serif&quot;; mso-ansi-language:EN-US"
          lang="EN-US">Liquids and solutions at normal and supercritical
          fluids<o:p></o:p></span></li>
      <li class="MsoNormal"
        style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
        text-align:left;mso-list:l0 level1 lfo1;tab-stops:list 36.0pt"><span
          style="font-size:12.0pt;font-family:&quot;Times New
          Roman&quot;,&quot;serif&quot;">Ionic liquids and their
          mixtures<o:p></o:p></span></li>
      <li class="MsoNormal"
        style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
        text-align:left;mso-list:l0 level1 lfo1;tab-stops:list 36.0pt"><span
          style="font-size:12.0pt;font-family:&quot;Times New
          Roman&quot;,&quot;serif&quot;; mso-ansi-language:EN-US"
          lang="EN-US">Clathrate hydrates formation from liquid water or
          ionic liquid phases<o:p></o:p></span></li>
      <li class="MsoNormal"
        style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
        text-align:left;mso-list:l0 level1 lfo1;tab-stops:list 36.0pt"><span
          style="font-size:12.0pt;font-family:&quot;Times New
          Roman&quot;,&quot;serif&quot;;
          color:black;mso-ansi-language:HU;mso-fareast-language:HU"
          lang="HU">Supercooled liquids and glassy systems</span><span
          style="font-size:12.0pt;font-family: &quot;Times New
          Roman&quot;,&quot;serif&quot;"><o:p></o:p></span></li>
      <li class="MsoNormal"
        style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
        text-align:left;mso-list:l0 level1 lfo1;tab-stops:list 36.0pt"><span
          style="font-size:12.0pt;font-family:&quot;Times New
          Roman&quot;,&quot;serif&quot;;
          color:black;mso-ansi-language:HU;mso-fareast-language:HU"
          lang="HU">Biological systems</span><span
          style="font-size:12.0pt;font-family:&quot;Times New
          Roman&quot;,&quot;serif&quot;"><o:p></o:p></span></li>
    </ul>
    <p class="MsoNormal">
      <link rel="File-List"
href="file:///C:%5CUsers%5CNacer%5CAppData%5CLocal%5CTemp%5Cmsohtmlclip1%5C01%5Cclip_filelist.xml">
      <link rel="themeData"
href="file:///C:%5CUsers%5CNacer%5CAppData%5CLocal%5CTemp%5Cmsohtmlclip1%5C01%5Cclip_themedata.thmx">
      <link rel="colorSchemeMapping"
href="file:///C:%5CUsers%5CNacer%5CAppData%5CLocal%5CTemp%5Cmsohtmlclip1%5C01%5Cclip_colorschememapping.xml">
      <br>
    </p>
    <p class="MsoNormal"><span
        style="font-size:12.0pt;mso-ansi-language: EN-US" lang="EN-US">The


        conference web site : </span><a
        href="http://emlg2013.univ-lille1.fr/"><span
          style="font-size:12.0pt; mso-ansi-language:EN-US" lang="EN-US">http://emlg2013.univ-lille1.fr/</span></a><br>
      <span style="font-size:12.0pt;mso-ansi-language:EN-US"
        lang="EN-US"><o:p></o:p></span></p>
    <p class="MsoNormal"><span
        style="font-size:12.0pt;mso-ansi-language: EN-US" lang="EN-US">Enclosed


        please find the second circular of the conference.<o:p></o:p></span></p>
    <p class="MsoNormal"><span
        style="font-size:12.0pt;mso-ansi-language: EN-US" lang="EN-US">The


        deadlines:<o:p></o:p></span></p>
    <p class="MsoNormal"><span
        style="font-size:12.0pt;mso-ansi-language: EN-US" lang="EN-US">Abstract


        submission<span style="mso-spacerun:yes">&nbsp; </span><span
          style="mso-tab-count:3">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span>10



        June<o:p></o:p></span></p>
    <p class="MsoNormal"><span
        style="font-size:12.0pt;mso-ansi-language: EN-US" lang="EN-US">Confirmation


        of acceptance <span style="mso-tab-count:2">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;


        </span>20 June<o:p></o:p></span></p>
    <p class="MsoNormal"><span
        style="font-size:12.0pt;mso-ansi-language: EN-US" lang="EN-US">Registration


        with discount <span style="mso-tab-count:2">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;


        </span>&nbsp;&nbsp; 10 June<o:p></o:p></span></p>
    <p class="MsoNormal"><span
        style="font-size:12.0pt;mso-ansi-language: EN-US" lang="EN-US">Program


        <span style="mso-tab-count:5">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;


        </span>15 August<o:p></o:p></span><span
        style="font-size:12.0pt;mso-ansi-language: EN-US" lang="EN-US"><o:p><br>
          &nbsp;</o:p></span> </p>
    <p class="MsoNormal"><span
        style="font-size:12.0pt;mso-ansi-language: EN-US" lang="EN-US">We


        invite you to submit contributions through the conference
        webpage.<o:p></o:p></span></p>
    <p class="MsoNormal"><span
        style="font-size:12.0pt;mso-ansi-language: EN-US" lang="EN-US">Looking


        forward to welcoming you in Lille.<o:p></o:p></span></p>
    <p class="MsoNormal"><span
        style="font-size:12.0pt;mso-ansi-language: EN-US" lang="EN-US">Prof


        A. Idrissi<o:p></o:p></span></p>
    <p class="MsoNormal"><span
        style="font-size:12.0pt;mso-ansi-language: EN-US" lang="EN-US">Chair


        of the Organizing Committee<o:p></o:p></span></p>
    <span style="font-size:12.0pt;mso-ansi-language: EN-US" lang="EN-US">Of


      the EMLG/JMLG 2013 Meeting</span>
    <div class="moz-signature">-- <br>
      <img src="cid:part2.09080909.05020303-#-univ-lille1.fr" border="0"></div>
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--------------040504050505050202030307--

--------------000600060908080601020901--


From owner-chemistry@ccl.net Mon Jun  3 09:20:00 2013
From: "kalyan onekalyan]_[yahoo.com" <owner-chemistry**server.ccl.net>
To: CCL
Subject: CCL:G: requirements in calculating charged species with gaussian
Message-Id: <-48770-130603091758-2956-smXrMjw04ds741Ap2/9UAw**server.ccl.net>
X-Original-From: kalyan <onekalyan|*|yahoo.com>
Content-Type: multipart/alternative; boundary="2164780-672062725-1370265433=:44662"
Date: Mon, 3 Jun 2013 06:17:13 -0700 (PDT)
MIME-Version: 1.0


Sent to CCL by: kalyan [onekalyan,,yahoo.com]
--2164780-672062725-1370265433=:44662
Content-Type: text/plain; charset=iso-8859-1
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the problem is can a b3lyp/6-31G(d,p) method still be good for optimization=
 and reaction barrier calculation on the salt.=0A=0AAns : Yes , B3LYP is st=
ill good for Ionic cations or anions or Ionic liquids ..(salt molten)=0Ayou=
 can use b3lyp/6-31+g(d,p) . do not use large basic set . the basic set i i=
nformed you is quite good and reasonable .=0A=0Ahighly charged species =A0t=
hough i do not got your msg properly . But try to grep the concept of Basic=
 set . you can use two or 3 diff. sets for any types of calculations . did =
you do NBO , or CHELP for knowing the ESP .?=0A=0Aif you need further expla=
nation please inform me=A0=0A=0ABest regards=0A=A0 =A0 =A0 =A0kalyan=A0=0A=
=0A=0A>________________________________=0A> From: "Daorina Sharnod rina.dao=
.+*+.gmail.com" <owner-chemistry+*+ccl.net>=0A>To: "Dhar, Kalyan kumar =
" <kalyan.dhar+*+mail.polimi.it> =0A>Sent: Saturday, June 1, 2013 9:09 PM=0A>=
Subject: CCL:G: requirements in calculating charged species with gaussian=
=0A> =0A>=0A>=0A>Sent to CCL by: "Daorina=A0 Sharnod" [rina.dao:_:gmail.com=
]=0A>Dear all!=0A>I have been calculating a salt with a two valence cation =
baring two pyridinium cations and two [BF4-]s.The question arises that whet=
her the method for calculating neutral compounds is suitable for ionic spec=
ies. For the parent compound without the pyridine substituent,both a 6-31g(=
d,p) and high basis set calculation(6-311++G(d,p)for single point energy an=
d 6-311+G(d)for zero-point energy correction) in geometric optimization and=
 transition state identification of hydrogen atom transfer from toluene to =
the compound are carried out using b3lyp functional. The calculated activat=
ion energies are not so different between the one in 6-31G(d,p) and in high=
 basis set. =0A>=0A>So basicly,lt? Should there be any concern in the funct=
ional and basis set if a highly charged species is to be calculated in gaus=
sian?=0A>=0A>I would be grateful if anyone offers a suggestion!=0A>=0A>Best=
 regards!=0A>=0A>sincerely=0A>Daorina=0A>=0A>=0A>=0A>-=3D This is automatic=
ally added to each message by the mailing script =3D-=0A>To recover the ema=
il address of the author of the message, please change=0A>the strange chara=
cters on the top line to the +*+ sign. You can also=0A>look up the X-Original=
-From: line in the mail header.=0A>=0A>E-mail to subscribers: CHEMISTRY+*+ccl=
.net or use:=0A>=A0 =A0 =A0=
=0A>=0A=0A>=A0 =
=A0 =A0=0A>=0A>Subscribe/Un=
subscribe: =0A>=A0 =A0 =A0=0A>=
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://www.ccl.net/jobs =0A>Conferences: http://server.ccl.net/chemistry/announ=
cements/conferences/=0A>=0A>Search Messages: http://www.ccl.net/chemistry/s=
earchccl/index.shtml=0A>=0A>If your mail bounces from CCL with 5.7.1 error,=
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--2164780-672062725-1370265433=:44662
Content-Type: text/html; charset=iso-8859-1
Content-Transfer-Encoding: quoted-printable

<html><body><div style=3D"color:#000; background-color:#fff; font-family:Co=
urier New, courier, monaco, monospace, sans-serif;font-size:10pt"><div><spa=
n style=3D"font-family: 'times new roman', 'new york', times, serif; font-s=
ize: 16px;">the problem is can a b3lyp/6-31G(d,p) method still be good for =
optimization and reaction barrier calculation on the salt.</span><span><br>=
</span></div><div style=3D"color: rgb(0, 0, 0); font-size: 13px; font-famil=
y: 'Courier New', courier, monaco, monospace, sans-serif; background-color:=
 transparent; font-style: normal;"><span style=3D"font-family: 'times new r=
oman', 'new york', times, serif; font-size: 16px;">Ans : Yes , B3LYP is sti=
ll good for Ionic cations or anions or Ionic liquids ..(salt molten)</span>=
</div><div style=3D"color: rgb(0, 0, 0); font-size: 16px; font-family: 'tim=
es new roman', 'new york', times, serif; background-color: transparent; fon=
t-style: normal;"><span style=3D"font-family: 'times new roman', 'new york'=
,
 times, serif; font-size: 16px;">you can use b3lyp/6-31+g(d,p) . do not use=
 large basic set . the basic set i informed you is quite good and reasonabl=
e .</span></div><div style=3D"color: rgb(0, 0, 0); font-size: 16px; font-fa=
mily: 'times new roman', 'new york', times, serif; background-color: transp=
arent; font-style: normal;"><span style=3D"font-family: 'times new roman', =
'new york', times, serif; font-size: 16px;"><br></span></div><div style=3D"=
color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new =
york', times, serif; background-color: transparent; font-style: normal;"><s=
pan style=3D"font-family: 'times new roman', 'new york', times, serif; font=
-size: 16px;">highly charged species &nbsp;though i do not got your msg pro=
perly . But try to grep the concept of Basic set . you can use two or 3 dif=
f. sets for any types of calculations . did you do NBO , or CHELP for knowi=
ng the ESP .?</span><br><br>if you need further explanation please inform
 me&nbsp;</div><div style=3D"color: rgb(0, 0, 0); font-size: 16px; font-fam=
ily: 'times new roman', 'new york', times, serif; background-color: transpa=
rent; font-style: normal;"><br></div><div style=3D"color: rgb(0, 0, 0); fon=
t-size: 16px; font-family: 'times new roman', 'new york', times, serif; bac=
kground-color: transparent; font-style: normal;"><span class=3D"Apple-tab-s=
pan" style=3D"white-space:pre">=09</span>Best regards</div><div style=3D"co=
lor: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new yo=
rk', times, serif; background-color: transparent; font-style: normal;">&nbs=
p; &nbsp; &nbsp; &nbsp;kalyan&nbsp;<br><blockquote style=3D"border-left: 2p=
x solid rgb(16, 16, 255); margin-left: 5px; margin-top: 5px; padding-left: =
5px;">  <div style=3D"font-family: 'Courier New', courier, monaco, monospac=
e, sans-serif; font-size: 10pt;"> <div style=3D"font-family: 'times new rom=
an', 'new york', times, serif; font-size: 12pt;"> <div dir=3D"ltr"> <hr siz=
e=3D"1">  <font
 size=3D"2" face=3D"Arial"> <b><span style=3D"font-weight:bold;">From:</spa=
n></b> "Daorina Sharnod rina.dao.+*+.gmail.com" &lt;owner-chemistry+*+ccl.net&g=
t;<br> <b><span style=3D"font-weight: bold;">To:</span></b> "Dhar, Kalyan k=
umar " &lt;kalyan.dhar+*+mail.polimi.it&gt; <br> <b><span style=3D"fo=
nt-weight: bold;">Sent:</span></b> Saturday, June 1, 2013 9:09 PM<br> <b><s=
pan style=3D"font-weight: bold;">Subject:</span></b> CCL:G: requirements in=
 calculating charged species with gaussian<br> </font> </div> <div class=3D=
"y_msg_container"><br>=0A<br>Sent to CCL by: "Daorina&nbsp; Sharnod" [rina.=
dao:_:gmail.com]<br>Dear all!<br>I have been calculating a salt with a two =
valence cation baring two pyridinium cations and two [BF4-]s.The question a=
rises that whether the method for calculating neutral compounds is suitable=
 for ionic species. For the parent compound without the pyridine substituen=
t,both a 6-31g(d,p) and high basis set calculation(6-311++G(d,p)for single =
point energy and 6-311+G(d)for zero-point energy correction) in geometric o=
ptimization and transition state identification of hydrogen atom transfer f=
rom toluene to the compound are carried out using b3lyp functional. The cal=
culated activation energies are not so different between the one in 6-31G(d=
,p) and in high basis set. <br><br>So basicly,lt? Should there be any conce=
rn in the functional and basis set if a highly charged species is to be cal=
culated in gaussian?<br><br>I would be grateful if anyone offers a suggesti=
on!<br><br>Best
 regards!<br><br>sincerely<br>Daorina<br><br><br><br>-=3D This is automatic=
ally added to each message by the mailing script =3D-<br>To recover the ema=
il address of the author of the message, please change<br>the strange chara=
cters on the top line to the +*+ sign. You can also<br>look up the X-Original=
-From: line in the mail header.<br><br>E-mail to subscribers: <a ymailto=3D=
"mailto:CHEMISTRY+*+ccl.net" href=3D"mailto:CHEMISTRY+*+ccl.net">CHEMISTRY+*+ccl.=
net</a> or use:<br>&nbsp; &nbsp; &nbsp; http://www.ccl.net/cgi-bin/ccl/send=
_ccl_message<br><br>E-mail to administrators: <a ymailto=3D"mailto:CHEMISTR=
Y-REQUEST+*+ccl.net" href=3D"mailto:CHEMISTRY-REQUEST+*+ccl.net">CHEMISTRY-REQU=
EST+*+ccl.net</a> or use<br>&nbsp; &nbsp; &nbsp; <a href=3D"http://www.ccl.ne=
t/cgi-bin/ccl/send_ccl_message" target=3D"_blank">http://www.ccl.net/cgi-bi=
n/ccl/send_ccl_message</a><br><br<br>&nbsp; &nbsp; =
&nbsp;<br><br>Before posting, =
check
 wait time at: http://www.ccl.net<br><br<br>C=
onferences: http://server.ccl.net/chemistry/announcements/conferences/<br><=
br<br><=
br<br>&nbsp; &nbsp; =
&nbsp;<br><br>RTFI: http://www.ccl.net/chem=
istry/aboutccl/instructions/<br><br><br><br><br><br><br></div> </div> </div=
> </blockquote></div>   </div></body></html>
--2164780-672062725-1370265433=:44662--


From owner-chemistry@ccl.net Mon Jun  3 10:41:00 2013
From: "RAMY EHAB romio.1001 * yahoo.com" <owner-chemistry|-|server.ccl.net>
To: CCL
Subject: CCL:G: Cam-b3lyb Homo and Lumo
Message-Id: <-48771-130603103845-23542-S5C7zrNjV0bzhM9dwgPLXQ|-|server.ccl.net>
X-Original-From: RAMY EHAB <romio.1001~!~yahoo.com>
Content-Type: multipart/alternative; boundary="-1615118150-1496502980-1370270315=:4277"
Date: Mon, 3 Jun 2013 07:38:35 -0700 (PDT)
MIME-Version: 1.0


Sent to CCL by: RAMY EHAB [romio.1001+/-yahoo.com]
---1615118150-1496502980-1370270315=:4277
Content-Type: text/plain; charset=iso-8859-1
Content-Transfer-Encoding: quoted-printable

No , i ran the calculations in the same machine but the Chk point files of =
Cam-B3lyp don't open and gave me error !!

--- On Sun, 6/2/13, Mehboob Alam mehboob.cu-,-gmail.com <owner-chemistry^-^cc=
l.net> wrote:

> From: Mehboob Alam mehboob.cu-,-gmail.com <owner-chemistry^-^ccl.net>
Subject: CCL:G: Cam-b3lyb Homo and Lumo
To: "Farag, Ramy Ehab " <romio.1001^-^yahoo.com>
Date: Sunday, June 2, 2013, 9:38 PM

Hi,Did you run your calculation on some linux machine and wants to open the=
 chk file in windows machine (or vice-versa)? If this is so, then it might =
create problem. The chk file is machine-dependent, so the file generated on=
 one machine may not open on others. I've faced this problem. For this you =
need to save the formatted checkpoint file (using the option FChk in your r=
oute section).
=0A
On Sun, Jun 2, 2013 at 9:28 PM, RAMY EHAB romio.1001 ~ yahoo.com <owner-che=
mistry~~ccl.net> wrote:
=0ADear Mehboob : i already did that but when i intended to open the check =
point file when working with Cam-B3lyp , it doesn't open and told me that i=
s an error ( cconneectionGFCHK)=A0=A0=20
=0A
while working with B3lyp it opened with no problem !!

Is there any keyword for Cam-B3lyp ??

--- On Sun, 6/2/13, Mehboob Alam mehboob.cu]_[gmail.com <owner-chemistry|-|=
ccl.net> wrote:
=0A
> From: Mehboob Alam mehboob.cu]_[gmail.com <owner-chemistry|-|ccl.net>
=0ASubject: CCL:G: Cam-b3lyb Homo and Lumo
To: "Farag, Ramy Ehab " <romio.1001|-|yahoo.com>
Date: Sunday, June 2, 2013, 12:41 AM

=0ADear RAMY EHAB,
If you are using Gaussian software then run a single point=0A calculation u=
sing the desired density functional method (Here CAMB3LYP) and basis set (H=
ere 6-31+G(d,p)) and save the checkpoint file. After the normal termination=
 of your job, generate the cube file for HOMO and LUMO using the checkpoint=
 file. That's all.=0A=0A
Hope it helps.Regards,Mehboob

On Sat, Jun 1, 2013 at 5:31 PM, RAMY EHAB romio.1001]-[yahoo.com <owner-che=
mistry|a|ccl.net> wrote:
=0A=0AHow to generate Homo and Lumo molecular orbitals in the Ground-State =
using DFT method and Cam-B3lyb with basis set 6-31+(d,p) ?=20
=0A=0A


=0A
=0A
---1615118150-1496502980-1370270315=:4277
Content-Type: text/html; charset=iso-8859-1
Content-Transfer-Encoding: quoted-printable

<table cellspacing=3D"0" cellpadding=3D"0" border=3D"0" ><tr><td valign=3D"=
top" style=3D"font: inherit;">No , i ran the calculations in the same machi=
ne but the Chk point files of Cam-B3lyp don't open and gave me error !!<br>=
<br>--- On <b>Sun, 6/2/13, Mehboob Alam mehboob.cu-,-gmail.com <i>&lt;owner=
-chemistry^-^ccl.net&gt;</i></b> wrote:<br><blockquote style=3D"border-left: =
2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>From:=
 Mehboob Alam mehboob.cu-,-gmail.com &lt;owner-chemistry^-^ccl.net&gt;<br>Sub=
ject: CCL:G: Cam-b3lyb Homo and Lumo<br>To: "Farag, Ramy Ehab " &lt;=
romio.1001^-^yahoo.com&gt;<br>Date: Sunday, June 2, 2013, 9:38 PM<br><br><div=
 id=3D"yiv1473728108">Hi,<div>Did you run your calculation on some linux ma=
chine and wants to open the chk file in windows machine (or vice-versa)? If=
 this is so, then it might create problem. The chk file is machine-dependen=
t, so the file generated on one machine may not open on others. I've faced =
this
 problem. For this you need to save the formatted checkpoint file (using th=
e option FChk in your route section).<br>=0A<br><div class=3D"yiv1473728108=
gmail_quote">On Sun, Jun 2, 2013 at 9:28 PM, RAMY EHAB romio.1001 ~ <a rel=
=3D"nofollow" target=3D"_blank" href=3D"http://yahoo.com">yahoo.com</a> <sp=
an dir=3D"ltr">&lt;<a rel=3D"nofollow" ymailto=3D"mailto:owner-chemistry~~c=
cl.net" target=3D"_blank" href=3D"/mc/compose?to=3Downer-chemistry~~ccl.net=
">owner-chemistry~~ccl.net</a>&gt;</span> wrote:<br>=0A<blockquote class=3D=
"yiv1473728108gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1px #ccc =
solid;padding-left:1ex;"><table border=3D"0" cellpadding=3D"0" cellspacing=
=3D"0"><tbody><tr><td style=3D"font:inherit;" valign=3D"top">Dear Mehboob :=
 i already did that but when i intended to open the check point file when w=
orking with Cam-B3lyp , it doesn't open and told me that is an error ( ccon=
neectionGFCHK)&nbsp;&nbsp; <br>=0A<br>while working with B3lyp it opened wi=
th no problem !!<br><br>Is there any keyword for Cam-B3lyp ??<br><br>--- On=
 <b>Sun, 6/2/13, Mehboob Alam <a rel=3D"nofollow" target=3D"_blank" href=3D=
"http://mehboob.cu">mehboob.cu</a>]_[<a rel=3D"nofollow" target=3D"_blank" =
href=3D"http://gmail.com">gmail.com</a> <i>&lt;owner-chemistry|-|<a rel=3D"=
nofollow" target=3D"_blank" href=3D"http://ccl.net">ccl.net</a>&gt;</i></b>=
 wrote:<br>=0A<blockquote style=3D"border-left:2px solid rgb(16,16,255);mar=
gin-left:5px;padding-left:5px;"><br>From: Mehboob Alam <a rel=3D"nofollow" =
target=3D"_blank" href=3D"http://mehboob.cu">mehboob.cu</a>]_[<a rel=3D"nof=
ollow" target=3D"_blank" href=3D"http://gmail.com">gmail.com</a> &lt;owner-=
chemistry|-|<a rel=3D"nofollow" target=3D"_blank" href=3D"http://ccl.net">c=
cl.net</a>&gt;<br>=0ASubject: CCL:G: Cam-b3lyb Homo and Lumo<br>To: "Farag,=
 Ramy Ehab " &lt;romio.1001|-|<a rel=3D"nofollow" target=3D"_blank" href=3D=
"http://yahoo.com">yahoo.com</a>&gt;<br>Date: Sunday, June 2, 2013, 12:41 A=
M<div><div class=3D"yiv1473728108h5"><br><br>=0A<div>Dear RAMY EHAB,<div><b=
r></div><div>If you are using Gaussian software then run a single point=0A =
calculation using the desired density functional method (Here CAMB3LYP) and=
 basis set (Here 6-31+G(d,p)) and save the checkpoint file. After the norma=
l termination of your job, generate the cube file for HOMO and LUMO using t=
he checkpoint file. That's all.</div>=0A=0A<div><br></div><div>Hope it help=
s.</div><div>Regards,</div><div>Mehboob</div><div><br><br><div>On Sat, Jun =
1, 2013 at 5:31 PM, RAMY EHAB romio.1001]-[<a rel=3D"nofollow" target=3D"_b=
lank" href=3D"http://yahoo.com">yahoo.com</a> <span dir=3D"ltr">&lt;<a rel=
=3D"nofollow">owner-chemistry|a|ccl.net</a>&gt;</span> wrote:<br>=0A=0A<blo=
ckquote style=3D"margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:=
1ex;"><table border=3D"0" cellpadding=3D"0" cellspacing=3D"0"><tbody><tr><t=
d style=3D"font:inherit;" valign=3D"top">How to generate Homo and Lumo mole=
cular orbitals in the Ground-State using DFT method and Cam-B3lyb with basi=
s set 6-31+(d,p) ? <br>=0A=0A<br><br></td></tr></tbody></table></blockquote=
></div><br></div>=0A</div></div></div></blockquote></td></tr></tbody></tabl=
e></blockquote></div><br></div>=0A</div></blockquote></td></tr></table>
---1615118150-1496502980-1370270315=:4277--


From owner-chemistry@ccl.net Mon Jun  3 11:16:00 2013
From: "Herbert Fruchtl herbert.fruchtl(~)st-andrews.ac.uk" <owner-chemistry%a%server.ccl.net>
To: CCL
Subject: CCL:G: requirements in calculating charged species with gaussian
Message-Id: <-48772-130603105213-28983-XnHnDmaKnB/kXR+85E3e3w%a%server.ccl.net>
X-Original-From: Herbert Fruchtl <herbert.fruchtl|*|st-andrews.ac.uk>
Content-Transfer-Encoding: 7bit
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Date: Mon, 03 Jun 2013 15:51:46 +0100
MIME-Version: 1.0


Sent to CCL by: Herbert Fruchtl [herbert.fruchtl~~st-andrews.ac.uk]
For anions one should normally use diffuse basis functions (+ or ++ in the case 
of Pople basis sets).

As for the functional: nothing wrong with B3LYP, but for transition states I 
would probably use something more modern, such as M06-2X. See

http://static.msi.umn.edu/rreports/2011/84.pdf

for a comparison (which may of course be a bit biased...).

   Herbert

On 01/06/13 19:09, Daorina Sharnod rina.dao.^.gmail.com wrote:
>
> Sent to CCL by: "Daorina  Sharnod" [rina.dao:_:gmail.com]
> Dear all!
> I have been calculating a salt with a two valence cation baring two pyridinium cations and two [BF4-]s.The question arises that whether the method for calculating neutral compounds is suitable for ionic species. For the parent compound without the pyridine substituent,both a 6-31g(d,p) and high basis set calculation(6-311++G(d,p)for single point energy and 6-311+G(d)for zero-point energy correction) in geometric optimization and transition state identification of hydrogen atom transfer from toluene to the compound are carried out using b3lyp functional. The calculated activation energies are not so different between the one in 6-31G(d,p) and in high basis set.
>
> So basicly,the problem is can a b3lyp/6-31G(d,p) method still be good for optimization and reaction barrier calculation on the salt? Should there be any concern in the functional and basis set if a highly charged species is to be calculated in gaussian?
>
> I would be grateful if anyone offers a suggestion!
>
> Best regards!
>
> sincerely
> Daorina>
>

-- 
Herbert Fruchtl
Senior Scientific Computing Officer
School of Chemistry, School of Mathematics and Statistics
University of St Andrews
--
The University of St Andrews is a charity registered in Scotland:
No SC013532


From owner-chemistry@ccl.net Mon Jun  3 12:36:00 2013
From: "Ba Tai Truong Truong.BaTai|*|chem.kuleuven.be" <owner-chemistry^server.ccl.net>
To: CCL
Subject: CCL:G: Cam-b3lyb Homo and Lumo
Message-Id: <-48773-130603121355-18210-mgwGcNDfLW6nInsFIwqI5A^server.ccl.net>
X-Original-From: Ba Tai Truong <Truong.BaTai+*+chem.kuleuven.be>
Content-Language: en-US
Content-Type: multipart/alternative;
	boundary="_000_EE77F860ED81AA4FB94A42ACAB44D3300FAB1B02ICTSSMBX5lunaku_"
Date: Mon, 3 Jun 2013 16:13:40 +0000
MIME-Version: 1.0


Sent to CCL by: Ba Tai Truong [Truong.BaTai**chem.kuleuven.be]
--_000_EE77F860ED81AA4FB94A42ACAB44D3300FAB1B02ICTSSMBX5lunaku_
Content-Type: text/plain; charset="iso-8859-1"
Content-Transfer-Encoding: quoted-printable

Hi
Which version of gaussian are you using for generating chk file? Last time,=
 I made the chk. file by using G09 and in that case I can NOT open chk.file=
 by using Gaussview 3.x. But when I obtained chk.file with G03, it works we=
ll.



Good luck


Dr. Truong Ba Tai
Division of Quantum Chemistry
Department of Chemistry
Katholike Universiteit Leuven
200F Celestijnenlaans
Leuven 3000
Belgium
________________________________
> From: owner-chemistry+truong.batai=3D=3Dchem.kuleuven.be .. ccl.net [owner-che=
mistry+truong.batai=3D=3Dchem.kuleuven.be .. ccl.net] on behalf of RAMY EHAB r=
omio.1001 * yahoo.com [owner-chemistry .. ccl.net]
Sent: Monday, June 03, 2013 4:38 PM
To: Ba Tai Truong
Subject: CCL:G: Cam-b3lyb Homo and Lumo

No , i ran the calculations in the same machine but the Chk point files of =
Cam-B3lyp don't open and gave me error !!

--- On Sun, 6/2/13, Mehboob Alam mehboob.cu-,-gmail.com <owner-chemistry(!)=
ccl.net> wrote:

> From: Mehboob Alam mehboob.cu-,-gmail.com <owner-chemistry(!)ccl.net>
Subject: CCL:G: Cam-b3lyb Homo and Lumo
To: "Farag, Ramy Ehab " <romio.1001(!)yahoo.com>
Date: Sunday, June 2, 2013, 9:38 PM

Hi,
Did you run your calculation on some linux machine and wants to open the ch=
k file in windows machine (or vice-versa)? If this is so, then it might cre=
ate problem. The chk file is machine-dependent, so the file generated on on=
e machine may not open on others. I've faced this problem. For this you nee=
d to save the formatted checkpoint file (using the option FChk in your rout=
e section).

On Sun, Jun 2, 2013 at 9:28 PM, RAMY EHAB romio.1001 ~ yahoo.com<http://yah=
oo.com> <owner-chemistry~~ccl.net<UrlBlockedError.aspx>> wrote:
Dear Mehboob : i already did that but when i intended to open the check poi=
nt file when working with Cam-B3lyp , it doesn't open and told me that is a=
n error ( cconneectionGFCHK)

while working with B3lyp it opened with no problem !!

Is there any keyword for Cam-B3lyp ??

--- On Sun, 6/2/13, Mehboob Alam mehboob.cu<http://mehboob.cu>]_[gmail.com<=
http://gmail.com> <owner-chemistry|-|ccl.net<http://ccl.net>> wrote:

> From: Mehboob Alam mehboob.cu<http://mehboob.cu>]_[gmail.com<http://gmail.c=
om> <owner-chemistry|-|ccl.net<http://ccl.net>>
Subject: CCL:G: Cam-b3lyb Homo and Lumo
To: "Farag, Ramy Ehab " <romio.1001|-|yahoo.com<http://yahoo.com>>
Date: Sunday, June 2, 2013, 12:41 AM


Dear RAMY EHAB,

If you are using Gaussian software then run a single point calculation usin=
g the desired density functional method (Here CAMB3LYP) and basis set (Here=
 6-31+G(d,p)) and save the checkpoint file. After the normal termination of=
 your job, generate the cube file for HOMO and LUMO using the checkpoint fi=
le. That's all.

Hope it helps.
Regards,
Mehboob


On Sat, Jun 1, 2013 at 5:31 PM, RAMY EHAB romio.1001]-[yahoo.com<http://yah=
oo.com> <owner-chemistry|a|ccl.net> wrote:
How to generate Homo and Lumo molecular orbitals in the Ground-State using =
DFT method and Cam-B3lyb with basis set 6-31+(d,p) ?








--_000_EE77F860ED81AA4FB94A42ACAB44D3300FAB1B02ICTSSMBX5lunaku_
Content-Type: text/html; charset="iso-8859-1"
Content-Transfer-Encoding: quoted-printable

<html dir=3D"ltr">
<head>
<meta http-equiv=3D"Content-Type" content=3D"text/html; charset=3Diso-8859-=
1">
<style id=3D"owaParaStyle" type=3D"text/css">P {margin-top:0;margin-bottom:=
0;}</style>
</head>
<body ocsi=3D"0" fpstyle=3D"1">
<div style=3D"direction: ltr;font-family: Tahoma;color: #000000;font-size: =
10pt;">Hi
<br>
Which version of gaussian are you using for generating chk file? Last time,=
 I made the chk. file by using G09 and in that case I can NOT open chk.file=
 by using Gaussview 3.x. But when I obtained chk.file with G03, it works we=
ll.<br>
<br>
<br>
<br>
Good luck<br>
<br>
<div><br>
<div style=3D"font-family:Tahoma; font-size:13px">
<div class=3D"BodyFragment"><font size=3D"2">
<div class=3D"PlainText">Dr. Truong Ba Tai<br>
Division of Quantum Chemistry<br>
Department of Chemistry<br>
Katholike Universiteit Leuven<br>
200F Celestijnenlaans<br>
Leuven 3000<br>
Belgium</div>
</font></div>
</div>
</div>
<div style=3D"font-family: Times New Roman; color: #000000; font-size: 16px=
">
<hr tabindex=3D"-1">
<div style=3D"direction: ltr;" id=3D"divRpF484941"><font color=3D"#000000" =
face=3D"Tahoma" size=3D"2"><b>From:</b> owner-chemistry&#43;truong.batai=3D=
=3Dchem.kuleuven.be .. ccl.net [owner-chemistry&#43;truong.batai=3D=3Dchem.kul=
euven.be .. ccl.net] on behalf of RAMY EHAB romio.1001 * yahoo.com
 [owner-chemistry .. ccl.net]<br>
<b>Sent:</b> Monday, June 03, 2013 4:38 PM<br>
<b>To:</b> Ba Tai Truong<br>
<b>Subject:</b> CCL:G: Cam-b3lyb Homo and Lumo<br>
</font><br>
</div>
<div></div>
<div>
<table border=3D"0" cellpadding=3D"0" cellspacing=3D"0">
<tbody>
<tr>
<td style=3D"font:inherit" valign=3D"top">No , i ran the calculations in th=
e same machine but the Chk point files of Cam-B3lyp don't open and gave me =
error !!<br>
<br>
--- On <b>Sun, 6/2/13, Mehboob Alam mehboob.cu-,-gmail.com <i>&lt;owner-che=
mistry(!)ccl.net&gt;</i></b> wrote:<br>
<blockquote style=3D"border-left:2px solid rgb(16,16,255); margin-left:5px;=
 padding-left:5px">
<br>
> From: Mehboob Alam mehboob.cu-,-gmail.com &lt;owner-chemistry(!)ccl.net&gt;=
<br>
Subject: CCL:G: Cam-b3lyb Homo and Lumo<br>
To: &quot;Farag, Ramy Ehab &quot; &lt;romio.1001(!)yahoo.com&gt;<br>
Date: Sunday, June 2, 2013, 9:38 PM<br>
<br>
<div id=3D"yiv1473728108">Hi,
<div>Did you run your calculation on some linux machine and wants to open t=
he chk file in windows machine (or vice-versa)? If this is so, then it migh=
t create problem. The chk file is machine-dependent, so the file generated =
on one machine may not open on others.
 I've faced this problem. For this you need to save the formatted checkpoin=
t file (using the option FChk in your route section).<br>
<br>
<div class=3D"yiv1473728108gmail_quote">On Sun, Jun 2, 2013 at 9:28 PM, RAM=
Y EHAB romio.1001 ~
<a rel=3D"nofollow" href=3D"http://yahoo.com" target=3D"_blank">yahoo.com</=
a> <span dir=3D"ltr">
&lt;<a rel=3D"nofollow" href=3D"UrlBlockedError.aspx" target=3D"_blank">own=
er-chemistry~~ccl.net</a>&gt;</span> wrote:<br>
<blockquote class=3D"yiv1473728108gmail_quote" style=3D"margin:0 0 0 .8ex; =
border-left:1px #ccc solid; padding-left:1ex">
<table border=3D"0" cellpadding=3D"0" cellspacing=3D"0">
<tbody>
<tr>
<td style=3D"font:inherit" valign=3D"top">Dear Mehboob : i already did that=
 but when i intended to open the check point file when working with Cam-B3l=
yp , it doesn't open and told me that is an error ( cconneectionGFCHK)&nbsp=
;&nbsp;
<br>
<br>
while working with B3lyp it opened with no problem !!<br>
<br>
Is there any keyword for Cam-B3lyp ??<br>
<br>
--- On <b>Sun, 6/2/13, Mehboob Alam <a rel=3D"nofollow" href=3D"http://mehb=
oob.cu" target=3D"_blank">
mehboob.cu</a>]_[<a rel=3D"nofollow" href=3D"http://gmail.com" target=3D"_b=
lank">gmail.com</a>
<i>&lt;owner-chemistry|-|<a rel=3D"nofollow" href=3D"http://ccl.net" target=
=3D"_blank">ccl.net</a>&gt;</i></b> wrote:<br>
<blockquote style=3D"border-left:2px solid rgb(16,16,255); margin-left:5px;=
 padding-left:5px">
<br>
> From: Mehboob Alam <a rel=3D"nofollow" href=3D"http://mehboob.cu" target=3D=
"_blank">mehboob.cu</a>]_[<a rel=3D"nofollow" href=3D"http://gmail.com" tar=
get=3D"_blank">gmail.com</a> &lt;owner-chemistry|-|<a rel=3D"nofollow" href=
=3D"http://ccl.net" target=3D"_blank">ccl.net</a>&gt;<br>
Subject: CCL:G: Cam-b3lyb Homo and Lumo<br>
To: &quot;Farag, Ramy Ehab &quot; &lt;romio.1001|-|<a rel=3D"nofollow" href=
=3D"http://yahoo.com" target=3D"_blank">yahoo.com</a>&gt;<br>
Date: Sunday, June 2, 2013, 12:41 AM
<div>
<div class=3D"yiv1473728108h5"><br>
<br>
<div>Dear RAMY EHAB,
<div><br>
</div>
<div>If you are using Gaussian software then run a single point calculation=
 using the desired density functional method (Here CAMB3LYP) and basis set =
(Here 6-31&#43;G(d,p)) and save the checkpoint file. After the normal termi=
nation of your job, generate the cube
 file for HOMO and LUMO using the checkpoint file. That's all.</div>
<div><br>
</div>
<div>Hope it helps.</div>
<div>Regards,</div>
<div>Mehboob</div>
<div><br>
<br>
<div>On Sat, Jun 1, 2013 at 5:31 PM, RAMY EHAB romio.1001]-[<a rel=3D"nofol=
low" href=3D"http://yahoo.com" target=3D"_blank">yahoo.com</a>
<span dir=3D"ltr">&lt;<a rel=3D"nofollow">owner-chemistry|a|ccl.net</a>&gt;=
</span> wrote:<br>
<blockquote style=3D"margin:0 0 0 .8ex; border-left:1px #ccc solid; padding=
-left:1ex">
<table border=3D"0" cellpadding=3D"0" cellspacing=3D"0">
<tbody>
<tr>
<td style=3D"font:inherit" valign=3D"top">How to generate Homo and Lumo mol=
ecular orbitals in the Ground-State using DFT method and Cam-B3lyb with bas=
is set 6-31&#43;(d,p) ?
<br>
<br>
<br>
</td>
</tr>
</tbody>
</table>
</blockquote>
</div>
<br>
</div>
</div>
</div>
</div>
</blockquote>
</td>
</tr>
</tbody>
</table>
</blockquote>
</div>
<br>
</div>
</div>
</blockquote>
</td>
</tr>
</tbody>
</table>
</div>
</div>
</div>
</body>
</html>

--_000_EE77F860ED81AA4FB94A42ACAB44D3300FAB1B02ICTSSMBX5lunaku_--


From owner-chemistry@ccl.net Mon Jun  3 13:59:00 2013
From: "Hao-Bo Guo guohaobo ~~ gmail.com" <owner-chemistry!=!server.ccl.net>
To: CCL
Subject: CCL:G: Cam-b3lyb Homo and Lumo
Message-Id: <-48774-130603135723-5463-Fcrn4YvvyZS02VcC5ujycQ!=!server.ccl.net>
X-Original-From: Hao-Bo Guo <guohaobo(~)gmail.com>
Content-Type: multipart/alternative; boundary=047d7b6d9d307cbc6404de43b1f3
Date: Mon, 3 Jun 2013 13:57:08 -0400
MIME-Version: 1.0


Sent to CCL by: Hao-Bo Guo [guohaobo_-_gmail.com]
--047d7b6d9d307cbc6404de43b1f3
Content-Type: text/plain; charset=ISO-8859-1

You do not have to use gauss-view to visualize the molecular orbitals. G09
(or other versions of Gaussian) itself has the utility programs (eg.
formchk and cubman) to convert the check point file to a formatted version,
and then to the cube files that can be visualized using programs such as
vmd.

Hao-Bo Guo


On Mon, Jun 3, 2013 at 12:13 PM, Ba Tai Truong Truong.BaTai|*|
chem.kuleuven.be <owner-chemistry-x-ccl.net> wrote:

>  Hi
> Which version of gaussian are you using for generating chk file? Last
> time, I made the chk. file by using G09 and in that case I can NOT open
> chk.file by using Gaussview 3.x. But when I obtained chk.file with G03, it
> works well.
>
>
>
> Good luck
>
>
>  Dr. Truong Ba Tai
> Division of Quantum Chemistry
> Department of Chemistry
> Katholike Universiteit Leuven
> 200F Celestijnenlaans
> Leuven 3000
> Belgium
>   ------------------------------
> *From:* owner-chemistry+truong.batai==chem.kuleuven.be{}ccl.net[owner-chemistry+truong.batai==
> chem.kuleuven.be{}ccl.net] on behalf of RAMY EHAB romio.1001 * yahoo.com[owner-chemistry{}
> ccl.net]
> *Sent:* Monday, June 03, 2013 4:38 PM
> *To:* Ba Tai Truong
> *Subject:* CCL:G: Cam-b3lyb Homo and Lumo
>
>    No , i ran the calculations in the same machine but the Chk point
> files of Cam-B3lyp don't open and gave me error !!
>
> --- On *Sun, 6/2/13, Mehboob Alam mehboob.cu-,-gmail.com
> <owner-chemistry(!)ccl.net>* wrote:
>
>
> > From: Mehboob Alam mehboob.cu-,-gmail.com <owner-chemistry(!)ccl.net>
> Subject: CCL:G: Cam-b3lyb Homo and Lumo
> To: "Farag, Ramy Ehab " <romio.1001(!)yahoo.com>
> Date: Sunday, June 2, 2013, 9:38 PM
>
> Hi,
> Did you run your calculation on some linux machine and wants to open the
> chk file in windows machine (or vice-versa)? If this is so, then it might
> create problem. The chk file is machine-dependent, so the file generated on
> one machine may not open on others. I've faced this problem. For this you
> need to save the formatted checkpoint file (using the option FChk in your
> route section).
>
> On Sun, Jun 2, 2013 at 9:28 PM, RAMY EHAB romio.1001 ~ yahoo.com <
> owner-chemistry~~ccl.net <http://UrlBlockedError.aspx>> wrote:
>
>   Dear Mehboob : i already did that but when i intended to open the check
> point file when working with Cam-B3lyp , it doesn't open and told me that
> is an error ( cconneectionGFCHK)
>
> while working with B3lyp it opened with no problem !!
>
> Is there any keyword for Cam-B3lyp ??
>
> --- On *Sun, 6/2/13, Mehboob Alam mehboob.cu]_[gmail.com
> <owner-chemistry|-|ccl.net>* wrote:
>
>
> > From: Mehboob Alam mehboob.cu]_[gmail.com <owner-chemistry|-|ccl.net>
> Subject: CCL:G: Cam-b3lyb Homo and Lumo
> To: "Farag, Ramy Ehab " <romio.1001|-|yahoo.com>
> Date: Sunday, June 2, 2013, 12:41 AM
>
>
> Dear RAMY EHAB,
>
>  If you are using Gaussian software then run a single point calculation
> using the desired density functional method (Here CAMB3LYP) and basis set
> (Here 6-31+G(d,p)) and save the checkpoint file. After the normal
> termination of your job, generate the cube file for HOMO and LUMO using the
> checkpoint file. That's all.
>
>  Hope it helps.
> Regards,
> Mehboob
>
>
> On Sat, Jun 1, 2013 at 5:31 PM, RAMY EHAB romio.1001]-[yahoo.com <
> owner-chemistry|a|ccl.net> wrote:
>
>   How to generate Homo and Lumo molecular orbitals in the Ground-State
> using DFT method and Cam-B3lyb with basis set 6-31+(d,p) ?
>
>
>
>
>

--047d7b6d9d307cbc6404de43b1f3
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

<div dir=3D"ltr">You do not have to use gauss-view to visualize the molecul=
ar orbitals. G09 (or other versions of Gaussian) itself has the utility pro=
grams (eg. formchk and cubman) to convert the check point file to a formatt=
ed version, and then to the cube files that can be visualized using program=
s such as vmd.<div>
<br></div><div style>Hao-Bo Guo</div></div><div class=3D"gmail_extra"><br><=
br><div class=3D"gmail_quote">On Mon, Jun 3, 2013 at 12:13 PM, Ba Tai Truon=
g Truong.BaTai|*|<a href=3D"http://chem.kuleuven.be">chem.kuleuven.be</a> <=
span dir=3D"ltr">&lt;<a href=3D"mailto:owner-chemistry-x-ccl.net" target=3D"_=
blank">owner-chemistry-x-ccl.net</a>&gt;</span> wrote:<br>
<blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1p=
x #ccc solid;padding-left:1ex">




<div>
<div style=3D"direction:ltr;font-size:10pt;font-family:Tahoma">Hi
<br>
Which version of gaussian are you using for generating chk file? Last time,=
 I made the chk. file by using G09 and in that case I can NOT open chk.file=
 by using Gaussview 3.x. But when I obtained chk.file with G03, it works we=
ll.<br>

<br>
<br>
<br>
Good luck<br>
<br>
<div><br>
<div style=3D"font-family:Tahoma;font-size:13px">
<div><font>
<div>Dr. Truong Ba Tai<br>
Division of Quantum Chemistry<br>
Department of Chemistry<br>
Katholike Universiteit Leuven<br>
200F Celestijnenlaans<br>
Leuven 3000<br>
Belgium</div>
</font></div>
</div>
</div>
<div style=3D"font-size:16px;font-family:Times New Roman">
<hr>
<div style=3D"direction:ltr"><font color=3D"#000000" face=3D"Tahoma"><b>Fro=
m:</b> owner-chemistry+truong.batai=3D=3D<a href=3D"http://chem.kuleuven.be=
" target=3D"_blank">chem.kuleuven.be</a>{}<a href=3D"http://ccl.net" target=
=3D"_blank">ccl.net</a> [owner-chemistry+truong.batai=3D=3D<a href=3D"http:=
//chem.kuleuven.be" target=3D"_blank">chem.kuleuven.be</a>{}<a href=3D"http=
://ccl.net" target=3D"_blank">ccl.net</a>] on behalf of RAMY EHAB romio.100=
1 * <a href=3D"http://yahoo.com" target=3D"_blank">yahoo.com</a>
 [owner-chemistry{}<a href=3D"http://ccl.net" target=3D"_blank">ccl.net</a>=
]<br>
<b>Sent:</b> Monday, June 03, 2013 4:38 PM<br>
<b>To:</b> Ba Tai Truong<br>
<b>Subject:</b> CCL:G: Cam-b3lyb Homo and Lumo<br>
</font><br>
</div>
<div></div>
<div>
<table border=3D"0" cellpadding=3D"0" cellspacing=3D"0">
<tbody>
<tr>
<td style=3D"font:inherit" valign=3D"top">No , i ran the calculations in th=
e same machine but the Chk point files of Cam-B3lyp don&#39;t open and gave=
 me error !!<br>
<br>
--- On <b>Sun, 6/2/13, Mehboob Alam mehboob.cu-,-<a href=3D"http://gmail.co=
m" target=3D"_blank">gmail.com</a> <i>&lt;owner-chemistry(!)<a href=3D"http=
://ccl.net" target=3D"_blank">ccl.net</a>&gt;</i></b> wrote:<br>
<blockquote style=3D"border-left:2px solid rgb(16,16,255);margin-left:5px;p=
adding-left:5px">
<br>
&gt; From: Mehboob Alam mehboob.cu-,-<a href=3D"http://gmail.com" target=3D=
"_blank">gmail.com</a> &lt;owner-chemistry(!)<a href=3D"http://ccl.net" tar=
get=3D"_blank">ccl.net</a>&gt;<br>
Subject: CCL:G: Cam-b3lyb Homo and Lumo<br>
To: &quot;Farag, Ramy Ehab &quot; &lt;romio.1001(!)<a href=3D"http://yahoo.=
com" target=3D"_blank">yahoo.com</a>&gt;<br>
Date: Sunday, June 2, 2013, 9:38 PM<br>
<br>
<div>Hi,
<div>Did you run your calculation on some linux machine and wants to open t=
he chk file in windows machine (or vice-versa)? If this is so, then it migh=
t create problem. The chk file is machine-dependent, so the file generated =
on one machine may not open on others.
 I&#39;ve faced this problem. For this you need to save the formatted check=
point file (using the option FChk in your route section).<br>
<br>
<div>On Sun, Jun 2, 2013 at 9:28 PM, RAMY EHAB romio.1001 ~
<a rel=3D"nofollow" href=3D"http://yahoo.com" target=3D"_blank">yahoo.com</=
a> <span dir=3D"ltr">
&lt;<a rel=3D"nofollow" href=3D"http://UrlBlockedError.aspx" target=3D"_bla=
nk">owner-chemistry~~ccl.net</a>&gt;</span> wrote:<br>
<blockquote style=3D"margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-l=
eft:1ex">
<table border=3D"0" cellpadding=3D"0" cellspacing=3D"0">
<tbody>
<tr>
<td style=3D"font:inherit" valign=3D"top">Dear Mehboob : i already did that=
 but when i intended to open the check point file when working with Cam-B3l=
yp , it doesn&#39;t open and told me that is an error ( cconneectionGFCHK)=
=A0=A0
<br>
<br>
while working with B3lyp it opened with no problem !!<br>
<br>
Is there any keyword for Cam-B3lyp ??<br>
<br>
--- On <b>Sun, 6/2/13, Mehboob Alam <a rel=3D"nofollow" href=3D"http://mehb=
oob.cu" target=3D"_blank">
mehboob.cu</a>]_[<a rel=3D"nofollow" href=3D"http://gmail.com" target=3D"_b=
lank">gmail.com</a>
<i>&lt;owner-chemistry|-|<a rel=3D"nofollow" href=3D"http://ccl.net" target=
=3D"_blank">ccl.net</a>&gt;</i></b> wrote:<br>
<blockquote style=3D"border-left:2px solid rgb(16,16,255);margin-left:5px;p=
adding-left:5px">
<br>
&gt; From: Mehboob Alam <a rel=3D"nofollow" href=3D"http://mehboob.cu" targ=
et=3D"_blank">mehboob.cu</a>]_[<a rel=3D"nofollow" href=3D"http://gmail.com=
" target=3D"_blank">gmail.com</a> &lt;owner-chemistry|-|<a rel=3D"nofollow"=
 href=3D"http://ccl.net" target=3D"_blank">ccl.net</a>&gt;<br>

Subject: CCL:G: Cam-b3lyb Homo and Lumo<br>
To: &quot;Farag, Ramy Ehab &quot; &lt;romio.1001|-|<a rel=3D"nofollow" href=
=3D"http://yahoo.com" target=3D"_blank">yahoo.com</a>&gt;<br>
Date: Sunday, June 2, 2013, 12:41 AM
<div>
<div><br>
<br>
<div>Dear RAMY EHAB,
<div><br>
</div>
<div>If you are using Gaussian software then run a single point calculation=
 using the desired density functional method (Here CAMB3LYP) and basis set =
(Here 6-31+G(d,p)) and save the checkpoint file. After the normal terminati=
on of your job, generate the cube
 file for HOMO and LUMO using the checkpoint file. That&#39;s all.</div>
<div><br>
</div>
<div>Hope it helps.</div>
<div>Regards,</div>
<div>Mehboob</div>
<div><br>
<br>
<div>On Sat, Jun 1, 2013 at 5:31 PM, RAMY EHAB romio.1001]-[<a rel=3D"nofol=
low" href=3D"http://yahoo.com" target=3D"_blank">yahoo.com</a>
<span dir=3D"ltr">&lt;<a rel=3D"nofollow">owner-chemistry|a|ccl.net</a>&gt;=
</span> wrote:<br>
<blockquote style=3D"margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-l=
eft:1ex">
<table border=3D"0" cellpadding=3D"0" cellspacing=3D"0">
<tbody>
<tr>
<td style=3D"font:inherit" valign=3D"top">How to generate Homo and Lumo mol=
ecular orbitals in the Ground-State using DFT method and Cam-B3lyb with bas=
is set 6-31+(d,p) ?
<br>
<br>
<br>
</td>
</tr>
</tbody>
</table>
</blockquote>
</div>
<br>
</div>
</div>
</div>
</div>
</blockquote>
</td>
</tr>
</tbody>
</table>
</blockquote>
</div>
<br>
</div>
</div>
</blockquote>
</td>
</tr>
</tbody>
</table>
</div>
</div>
</div>
</div>

</blockquote></div><br></div>

--047d7b6d9d307cbc6404de43b1f3--


From owner-chemistry@ccl.net Mon Jun  3 18:40:00 2013
From: "RAMY EHAB romio.1001-#-yahoo.com" <owner-chemistry_+_server.ccl.net>
To: CCL
Subject: CCL:G: Cam-b3lyb Homo and Lumo
Message-Id: <-48775-130603154048-26922-xeKoIW08isw4SDPfqy+0EQ_+_server.ccl.net>
X-Original-From: RAMY EHAB <romio.1001~~yahoo.com>
Content-Type: multipart/alternative; boundary="1775031368-797628772-1370288438=:41797"
Date: Mon, 3 Jun 2013 12:40:38 -0700 (PDT)
MIME-Version: 1.0


Sent to CCL by: RAMY EHAB [romio.1001###yahoo.com]
--1775031368-797628772-1370288438=:41797
Content-Type: text/plain; charset=iso-8859-1
Content-Transfer-Encoding: quoted-printable

Yes I'm using Gaussian 09 :( ,, i will try on Gauss 03 !

--- On Mon, 6/3/13, Ba Tai Truong Truong.BaTai|*|chem.kuleuven.be <owner-ch=
emistry[-]ccl.net> wrote:

> From: Ba Tai Truong Truong.BaTai|*|chem.kuleuven.be <owner-chemistry[-]ccl.ne=
t>
Subject: CCL:G: Cam-b3lyb Homo and Lumo
To: "Farag, Ramy Ehab " <romio.1001[-]yahoo.com>
Date: Monday, June 3, 2013, 11:13 AM

=0A=0A =0A#yiv1425637115 P {margin-top:0;margin-bottom:0;}=0A=0A=0AHi=0A
=0AWhich version of gaussian are you using for generating chk file? Last ti=
me, I made the chk. file by using G09 and in that case I can NOT open chk.f=
ile by using Gaussview 3.x. But when I obtained chk.file with G03, it works=
 well.
=0A
=0A
=0A
=0AGood luck
=0A
=0A
=0A=0A=0ADr. Truong Ba Tai
=0ADivision of Quantum Chemistry
=0ADepartment of Chemistry
=0AKatholike Universiteit Leuven
=0A200F Celestijnenlaans
=0ALeuven 3000
=0ABelgium=0A=0A=0A=0A=0A=0AFrom: owner-chemistry+truong.batai=3D=3Dchem.ku=
leuven.be{}ccl.net [owner-chemistry+truong.batai=3D=3Dchem.kuleuven.be{}ccl=
.net] on behalf of RAMY EHAB romio.1001 * yahoo.com=0A [owner-chemistry{}cc=
l.net]
=0ASent: Monday, June 03, 2013 4:38 PM
=0ATo: Ba Tai Truong
=0ASubject: CCL:G: Cam-b3lyb Homo and Lumo
=0A
=0A=0A=0A=0A=0A=0A=0ANo , i ran the calculations in the same machine but th=
e Chk point files of Cam-B3lyp don't open and gave me error !!
=0A
=0A--- On Sun, 6/2/13, Mehboob Alam mehboob.cu-,-gmail.com <owner-chemistry=
(!)ccl.net> wrote:
=0A=0A
=0A> From: Mehboob Alam mehboob.cu-,-gmail.com <owner-chemistry(!)ccl.net>
=0ASubject: CCL:G: Cam-b3lyb Homo and Lumo
=0ATo: "Farag, Ramy Ehab " <romio.1001(!)yahoo.com>
=0ADate: Sunday, June 2, 2013, 9:38 PM
=0A
=0AHi,=0ADid you run your calculation on some linux machine and wants to op=
en the chk file in windows machine (or vice-versa)? If this is so, then it =
might create problem. The chk file is machine-dependent, so the file genera=
ted on one machine may not open on others.=0A I've faced this problem. For =
this you need to save the formatted checkpoint file (using the option FChk =
in your route section).
=0A
=0AOn Sun, Jun 2, 2013 at 9:28 PM, RAMY EHAB romio.1001 ~=0Ayahoo.com =0A<o=
wner-chemistry~~ccl.net> wrote:
=0A=0A=0A=0A=0ADear Mehboob : i already did that but when i intended to ope=
n the check point file when working with Cam-B3lyp , it doesn't open and to=
ld me that is an error ( cconneectionGFCHK)=A0=A0=0A
=0A
=0Awhile working with B3lyp it opened with no problem !!
=0A
=0AIs there any keyword for Cam-B3lyp ??
=0A
=0A--- On Sun, 6/2/13, Mehboob Alam =0Amehboob.cu]_[gmail.com=0A<owner-chem=
istry|-|ccl.net> wrote:
=0A=0A
=0A> From: Mehboob Alam mehboob.cu]_[gmail.com <owner-chemistry|-|ccl.net>
=0ASubject: CCL:G: Cam-b3lyb Homo and Lumo
=0ATo: "Farag, Ramy Ehab " <romio.1001|-|yahoo.com>
=0ADate: Sunday, June 2, 2013, 12:41 AM=0A=0A
=0A
=0ADear RAMY EHAB,=0A
=0A=0AIf you are using Gaussian software then run a single point calculatio=
n using the desired density functional method (Here CAMB3LYP) and basis set=
 (Here 6-31+G(d,p)) and save the checkpoint file. After the normal terminat=
ion of your job, generate the cube=0A file for HOMO and LUMO using the chec=
kpoint file. That's all.=0A
=0A=0AHope it helps.=0ARegards,=0AMehboob=0A
=0A
=0AOn Sat, Jun 1, 2013 at 5:31 PM, RAMY EHAB romio.1001]-[yahoo.com=0A<owne=
r-chemistry|a|ccl.net> wrote:
=0A=0A=0A=0A=0AHow to generate Homo and Lumo molecular orbitals in the Grou=
nd-State using DFT method and Cam-B3lyb with basis set 6-31+(d,p) ?=0A
=0A
=0A
=0A=0A=0A=0A=0A=0A=0A
=0A=0A=0A=0A=0A=0A=0A=0A=0A=0A=0A=0A
=0A=0A=0A=0A=0A=0A=0A=0A=0A=0A=0A=0A=0A
--1775031368-797628772-1370288438=:41797
Content-Type: text/html; charset=iso-8859-1
Content-Transfer-Encoding: quoted-printable

<table cellspacing=3D"0" cellpadding=3D"0" border=3D"0" ><tr><td valign=3D"=
top" style=3D"font: inherit;">Yes I'm using Gaussian 09 :( ,, i will try on=
 Gauss 03 !<br><br>--- On <b>Mon, 6/3/13, Ba Tai Truong Truong.BaTai|*|chem=
.kuleuven.be <i>&lt;owner-chemistry[-]ccl.net&gt;</i></b> wrote:<br><blockquo=
te style=3D"border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padd=
ing-left: 5px;"><br>From: Ba Tai Truong Truong.BaTai|*|chem.kuleuven.be &lt=
;owner-chemistry[-]ccl.net&gt;<br>Subject: CCL:G: Cam-b3lyb Homo and Lumo<br>=
To: "Farag, Ramy Ehab " &lt;romio.1001[-]yahoo.com&gt;<br>Date: Monday=
, June 3, 2013, 11:13 AM<br><br><div id=3D"yiv1425637115">=0A=0A =0A<style =
type=3D"text/css">#yiv1425637115 P {margin-top:0;margin-bottom:0;}</style>=
=0A=0A<div>=0A<div style=3D"direction:ltr;font-family:Tahoma;color:#000000;=
font-size:10pt;">Hi=0A<br>=0AWhich version of gaussian are you using for ge=
nerating chk file? Last time, I made the chk. file by using G09 and in that=
 case I can NOT open chk.file by using Gaussview 3.x. But when I obtained c=
hk.file with G03, it works well.<br>=0A<br>=0A<br>=0A<br>=0AGood luck<br>=
=0A<br>=0A<div><br>=0A<div style=3D"font-family:Tahoma;font-size:13px;">=0A=
<div class=3D"yiv1425637115BodyFragment"><font size=3D"2">=0A<div class=3D"=
yiv1425637115PlainText">Dr. Truong Ba Tai<br>=0ADivision of Quantum Chemist=
ry<br>=0ADepartment of Chemistry<br>=0AKatholike Universiteit Leuven<br>=0A=
200F Celestijnenlaans<br>=0ALeuven 3000<br>=0ABelgium</div>=0A</font></div>=
=0A</div>=0A</div>=0A<div style=3D"font-family:Times New Roman;color:#00000=
0;font-size:16px;">=0A<hr tabindex=3D"-1">=0A<div style=3D"direction:ltr;" =
id=3D"yiv1425637115divRpF484941"><font color=3D"#000000" face=3D"Tahoma" si=
ze=3D"2"><b>From:</b> owner-chemistry+truong.batai=3D=3Dchem.kuleuven.be{}c=
cl.net [owner-chemistry+truong.batai=3D=3Dchem.kuleuven.be{}ccl.net] on beh=
alf of RAMY EHAB romio.1001 * yahoo.com=0A [owner-chemistry{}ccl.net]<br>=
=0A<b>Sent:</b> Monday, June 03, 2013 4:38 PM<br>=0A<b>To:</b> Ba Tai Truon=
g<br>=0A<b>Subject:</b> CCL:G: Cam-b3lyb Homo and Lumo<br>=0A</font><br>=0A=
</div>=0A<div></div>=0A<div>=0A<table border=3D"0" cellpadding=3D"0" cellsp=
acing=3D"0">=0A<tbody>=0A<tr>=0A<td style=3D"font:inherit;" valign=3D"top">=
No , i ran the calculations in the same machine but the Chk point files of =
Cam-B3lyp don't open and gave me error !!<br>=0A<br>=0A--- On <b>Sun, 6/2/1=
3, Mehboob Alam mehboob.cu-,-gmail.com <i>&lt;owner-chemistry(!)ccl.net&gt;=
</i></b> wrote:<br>=0A<blockquote style=3D"border-left:2px solid rgb(16,16,=
255);margin-left:5px;padding-left:5px;">=0A<br>=0A&gt; From: Mehboob Alam m=
ehboob.cu-,-gmail.com &lt;owner-chemistry(!)ccl.net&gt;<br>=0ASubject: CCL:=
G: Cam-b3lyb Homo and Lumo<br>=0ATo: "Farag, Ramy Ehab " &lt;romio.1001(!)y=
ahoo.com&gt;<br>=0ADate: Sunday, June 2, 2013, 9:38 PM<br>=0A<br>=0A<div id=
=3D"yiv1425637115">Hi,=0A<div>Did you run your calculation on some linux ma=
chine and wants to open the chk file in windows machine (or vice-versa)? If=
 this is so, then it might create problem. The chk file is machine-dependen=
t, so the file generated on one machine may not open on others.=0A I've fac=
ed this problem. For this you need to save the formatted checkpoint file (u=
sing the option FChk in your route section).<br>=0A<br>=0A<div class=3D"yiv=
1425637115gmail_quote">On Sun, Jun 2, 2013 at 9:28 PM, RAMY EHAB romio.1001=
 ~=0A<a rel=3D"nofollow" target=3D"_blank" href=3D"http://yahoo.com">yahoo.=
com</a> <span dir=3D"ltr">=0A&lt;<a rel=3D"nofollow">owner-chemistry~~ccl.n=
et</a>&gt;</span> wrote:<br>=0A<blockquote class=3D"yiv1425637115gmail_quot=
e" style=3D"margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"=
>=0A<table border=3D"0" cellpadding=3D"0" cellspacing=3D"0">=0A<tbody>=0A<t=
r>=0A<td style=3D"font:inherit;" valign=3D"top">Dear Mehboob : i already di=
d that but when i intended to open the check point file when working with C=
am-B3lyp , it doesn't open and told me that is an error ( cconneectionGFCHK=
)&nbsp;&nbsp;=0A<br>=0A<br>=0Awhile working with B3lyp it opened with no pr=
oblem !!<br>=0A<br>=0AIs there any keyword for Cam-B3lyp ??<br>=0A<br>=0A--=
- On <b>Sun, 6/2/13, Mehboob Alam <a rel=3D"nofollow" target=3D"_blank" hre=
f=3D"http://mehboob.cu">=0Amehboob.cu</a>]_[<a rel=3D"nofollow" target=3D"_=
blank" href=3D"http://gmail.com">gmail.com</a>=0A<i>&lt;owner-chemistry|-|<=
a rel=3D"nofollow" target=3D"_blank" href=3D"http://ccl.net">ccl.net</a>&gt=
;</i></b> wrote:<br>=0A<blockquote style=3D"border-left:2px solid rgb(16,16=
,255);margin-left:5px;padding-left:5px;">=0A<br>=0A&gt; From: Mehboob Alam =
<a rel=3D"nofollow" target=3D"_blank" href=3D"http://mehboob.cu">mehboob.cu=
</a>]_[<a rel=3D"nofollow" target=3D"_blank" href=3D"http://gmail.com">gmai=
l.com</a> &lt;owner-chemistry|-|<a rel=3D"nofollow" target=3D"_blank" href=
=3D"http://ccl.net">ccl.net</a>&gt;<br>=0ASubject: CCL:G: Cam-b3lyb Homo an=
d Lumo<br>=0ATo: "Farag, Ramy Ehab " &lt;romio.1001|-|<a rel=3D"nofollow" t=
arget=3D"_blank" href=3D"http://yahoo.com">yahoo.com</a>&gt;<br>=0ADate: Su=
nday, June 2, 2013, 12:41 AM=0A<div>=0A<div class=3D"yiv1425637115h5"><br>=
=0A<br>=0A<div>Dear RAMY EHAB,=0A<div><br>=0A</div>=0A<div>If you are using=
 Gaussian software then run a single point calculation using the desired de=
nsity functional method (Here CAMB3LYP) and basis set (Here 6-31+G(d,p)) an=
d save the checkpoint file. After the normal termination of your job, gener=
ate the cube=0A file for HOMO and LUMO using the checkpoint file. That's al=
l.</div>=0A<div><br>=0A</div>=0A<div>Hope it helps.</div>=0A<div>Regards,</=
div>=0A<div>Mehboob</div>=0A<div><br>=0A<br>=0A<div>On Sat, Jun 1, 2013 at =
5:31 PM, RAMY EHAB romio.1001]-[<a rel=3D"nofollow" target=3D"_blank" href=
=3D"http://yahoo.com">yahoo.com</a>=0A<span dir=3D"ltr">&lt;<a rel=3D"nofol=
low">owner-chemistry|a|ccl.net</a>&gt;</span> wrote:<br>=0A<blockquote styl=
e=3D"margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">=0A<ta=
ble border=3D"0" cellpadding=3D"0" cellspacing=3D"0">=0A<tbody>=0A<tr>=0A<t=
d style=3D"font:inherit;" valign=3D"top">How to generate Homo and Lumo mole=
cular orbitals in the Ground-State using DFT method and Cam-B3lyb with basi=
s set 6-31+(d,p) ?=0A<br>=0A<br>=0A<br>=0A</td>=0A</tr>=0A</tbody>=0A</tabl=
e>=0A</blockquote>=0A</div>=0A<br>=0A</div>=0A</div>=0A</div>=0A</div>=0A</=
blockquote>=0A</td>=0A</tr>=0A</tbody>=0A</table>=0A</blockquote>=0A</div>=
=0A<br>=0A</div>=0A</div>=0A</blockquote>=0A</td>=0A</tr>=0A</tbody>=0A</ta=
ble>=0A</div>=0A</div>=0A</div>=0A</div>=0A=0A</div></blockquote></td></tr>=
</table>
--1775031368-797628772-1370288438=:41797--


From owner-chemistry@ccl.net Mon Jun  3 20:55:00 2013
From: "Walter Ca on wcanon(-)ciq.uchile.cl" <owner-chemistry[A]server.ccl.net>
To: CCL
Subject: CCL: charge cavity in a continium model
Message-Id: <-48776-130603205350-23336-OuRVGla+UnjWOzBfzWcJqQ[A]server.ccl.net>
X-Original-From: "Walter  Ca  on" <wcanon ~~ ciq.uchile.cl>
Date: Mon, 3 Jun 2013 20:53:48 -0400


Sent to CCL by: "Walter  Ca  on" [wcanon._+_.ciq.uchile.cl]
Their CCL subscribers,
I have the following problem, I have an inorganic molecule with a charge of -12, in which the metal centres (vanadium) are V(IV). I am trying to optimized this structure with different ratios of V(IV) and V(V) centers, because the majority of this systems have different ratios between V(V) and V(IV). I have try to optimized these structures with G09, siesta and ADF, but I haven reach a good end.
I have an idea of using some kind of charge cavity like a solvent model, but with charge to get neutral charge for the system, does anyone knows if this is possible with one of the three programs I mentioned before?
Thanks in Advance.
Walter


From owner-chemistry@ccl.net Mon Jun  3 22:49:01 2013
From: "Mehboob Alam mehboob.cu*gmail.com" <owner-chemistry!^!server.ccl.net>
To: CCL
Subject: CCL:G: Cam-b3lyb Homo and Lumo
Message-Id: <-48777-130603113806-25309-9J/w6p7JMO8ejdcqRLj7Hg!^!server.ccl.net>
X-Original-From: Mehboob Alam <mehboob.cu!=!gmail.com>
Content-Type: multipart/alternative; boundary=001a11c3cbceea729704de41bff6
Date: Mon, 3 Jun 2013 21:08:00 +0530
MIME-Version: 1.0


Sent to CCL by: Mehboob Alam [mehboob.cu _ gmail.com]
--001a11c3cbceea729704de41bff6
Content-Type: text/plain; charset=ISO-8859-1

Then I'm afraid your chk file may be corrupted or incomplete.

On Mon, Jun 3, 2013 at 8:08 PM, RAMY EHAB romio.1001 * yahoo.com <
owner-chemistry|-|ccl.net> wrote:

> No , i ran the calculations in the same machine but the Chk point files of
> Cam-B3lyp don't open and gave me error !!
>
> --- On *Sun, 6/2/13, Mehboob Alam mehboob.cu-,-gmail.com
> <owner-chemistry(!)ccl.net>* wrote:
>
>
> From: Mehboob Alam mehboob.cu-,-gmail.com <owner-chemistry(!)ccl.net>
>
> Subject: CCL:G: Cam-b3lyb Homo and Lumo
> To: "Farag, Ramy Ehab " <romio.1001(!)yahoo.com>
> Date: Sunday, June 2, 2013, 9:38 PM
>
>
> Hi,
> Did you run your calculation on some linux machine and wants to open the
> chk file in windows machine (or vice-versa)? If this is so, then it might
> create problem. The chk file is machine-dependent, so the file generated on
> one machine may not open on others. I've faced this problem. For this you
> need to save the formatted checkpoint file (using the option FChk in your
> route section).
>
> On Sun, Jun 2, 2013 at 9:28 PM, RAMY EHAB romio.1001 ~ yahoo.com <
> owner-chemistry~~ccl.net <http://mc/compose?to=owner-chemistry~~ccl.net>>wrote:
>
> Dear Mehboob : i already did that but when i intended to open the check
> point file when working with Cam-B3lyp , it doesn't open and told me that
> is an error ( cconneectionGFCHK)
>
> while working with B3lyp it opened with no problem !!
>
> Is there any keyword for Cam-B3lyp ??
>
> --- On *Sun, 6/2/13, Mehboob Alam mehboob.cu]_[gmail.com
> <owner-chemistry|-|ccl.net>* wrote:
>
>
> From: Mehboob Alam mehboob.cu]_[gmail.com <owner-chemistry|-|ccl.net>
> Subject: CCL:G: Cam-b3lyb Homo and Lumo
> To: "Farag, Ramy Ehab " <romio.1001|-|yahoo.com>
> Date: Sunday, June 2, 2013, 12:41 AM
>
>
> Dear RAMY EHAB,
>
> If you are using Gaussian software then run a single point calculation
> using the desired density functional method (Here CAMB3LYP) and basis set
> (Here 6-31+G(d,p)) and save the checkpoint file. After the normal
> termination of your job, generate the cube file for HOMO and LUMO using the
> checkpoint file. That's all.
>
> Hope it helps.
> Regards,
> Mehboob
>
>
> On Sat, Jun 1, 2013 at 5:31 PM, RAMY EHAB romio.1001]-[yahoo.com <
> owner-chemistry|a|ccl.net> wrote:
>
> How to generate Homo and Lumo molecular orbitals in the Ground-State using
> DFT method and Cam-B3lyb with basis set 6-31+(d,p) ?
>
>
>
>
>

--001a11c3cbceea729704de41bff6
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

Then I&#39;m afraid your chk file may be corrupted or incomplete.<br><br><d=
iv class=3D"gmail_quote">On Mon, Jun 3, 2013 at 8:08 PM, RAMY EHAB romio.10=
01 * <a href=3D"http://yahoo.com">yahoo.com</a> <span dir=3D"ltr">&lt;<a hr=
ef=3D"mailto:owner-chemistry|-|ccl.net" target=3D"_blank">owner-chemistry|-|ccl=
.net</a>&gt;</span> wrote:<br>
<blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1p=
x #ccc solid;padding-left:1ex"><table cellspacing=3D"0" cellpadding=3D"0" b=
order=3D"0"><tbody><tr><td valign=3D"top" style=3D"font:inherit">No , i ran=
 the calculations in the same machine but the Chk point files of Cam-B3lyp =
don&#39;t open and gave me error !!<br>
<br>--- On <b>Sun, 6/2/13, Mehboob Alam mehboob.cu-,-<a href=3D"http://gmai=
l.com" target=3D"_blank">gmail.com</a> <i>&lt;owner-chemistry(!)<a href=3D"=
http://ccl.net" target=3D"_blank">ccl.net</a>&gt;</i></b> wrote:<br><blockq=
uote style=3D"border-left:2px solid rgb(16,16,255);margin-left:5px;padding-=
left:5px">
<br>From: Mehboob Alam mehboob.cu-,-<a href=3D"http://gmail.com" target=3D"=
_blank">gmail.com</a> &lt;owner-chemistry(!)<a href=3D"http://ccl.net" targ=
et=3D"_blank">ccl.net</a>&gt;<div class=3D"im"><br>Subject: CCL:G: Cam-b3ly=
b Homo and Lumo<br>
</div>To: &quot;Farag, Ramy Ehab &quot; &lt;romio.1001(!)<a href=3D"http://=
yahoo.com" target=3D"_blank">yahoo.com</a>&gt;<br>Date: Sunday, June 2, 201=
3, 9:38 PM<div><div class=3D"h5"><br><br><div>Hi,<div>Did you run your calc=
ulation on some linux machine and wants to open the chk file in windows mac=
hine (or vice-versa)? If this is so, then it might create problem. The chk =
file is machine-dependent, so the file generated on one machine may not ope=
n on others. I&#39;ve faced this
 problem. For this you need to save the formatted checkpoint file (using th=
e option FChk in your route section).<br>
<br><div>On Sun, Jun 2, 2013 at 9:28 PM, RAMY EHAB romio.1001 ~ <a rel=3D"n=
ofollow" href=3D"http://yahoo.com" target=3D"_blank">yahoo.com</a> <span di=
r=3D"ltr">&lt;<a rel=3D"nofollow" href=3D"http://mc/compose?to=3Downer-chem=
istry~~ccl.net" target=3D"_blank">owner-chemistry~~ccl.net</a>&gt;</span> w=
rote:<br>

<blockquote style=3D"margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-l=
eft:1ex"><table border=3D"0" cellpadding=3D"0" cellspacing=3D"0"><tbody><tr=
><td style=3D"font:inherit" valign=3D"top">Dear Mehboob : i already did tha=
t but when i intended to open the check point file when working with Cam-B3=
lyp , it doesn&#39;t open and told me that is an error ( cconneectionGFCHK)=
=A0=A0 <br>

<br>while working with B3lyp it opened with no problem !!<br><br>Is there a=
ny keyword for Cam-B3lyp ??<br><br>--- On <b>Sun, 6/2/13, Mehboob Alam <a r=
el=3D"nofollow" href=3D"http://mehboob.cu" target=3D"_blank">mehboob.cu</a>=
]_[<a rel=3D"nofollow" href=3D"http://gmail.com" target=3D"_blank">gmail.co=
m</a> <i>&lt;owner-chemistry|-|<a rel=3D"nofollow" href=3D"http://ccl.net" =
target=3D"_blank">ccl.net</a>&gt;</i></b> wrote:<br>

<blockquote style=3D"border-left:2px solid rgb(16,16,255);margin-left:5px;p=
adding-left:5px"><br>From: Mehboob Alam <a rel=3D"nofollow" href=3D"http://=
mehboob.cu" target=3D"_blank">mehboob.cu</a>]_[<a rel=3D"nofollow" href=3D"=
http://gmail.com" target=3D"_blank">gmail.com</a> &lt;owner-chemistry|-|<a =
rel=3D"nofollow" href=3D"http://ccl.net" target=3D"_blank">ccl.net</a>&gt;<=
br>

Subject: CCL:G: Cam-b3lyb Homo and Lumo<br>To: &quot;Farag, Ramy Ehab &quot=
; &lt;romio.1001|-|<a rel=3D"nofollow" href=3D"http://yahoo.com" target=3D"=
_blank">yahoo.com</a>&gt;<br>Date: Sunday, June 2, 2013, 12:41 AM<div><div>=
<br>
<br>
<div>Dear RAMY EHAB,<div><br></div><div>If you are using Gaussian software =
then run a single point
 calculation using the desired density functional method (Here CAMB3LYP) an=
d basis set (Here 6-31+G(d,p)) and save the checkpoint file. After the norm=
al termination of your job, generate the cube file for HOMO and LUMO using =
the checkpoint file. That&#39;s all.</div>


<div><br></div><div>Hope it helps.</div><div>Regards,</div><div>Mehboob</di=
v><div><br><br><div>On Sat, Jun 1, 2013 at 5:31 PM, RAMY EHAB romio.1001]-[=
<a rel=3D"nofollow" href=3D"http://yahoo.com" target=3D"_blank">yahoo.com</=
a> <span dir=3D"ltr">&lt;<a rel=3D"nofollow">owner-chemistry|a|ccl.net</a>&=
gt;</span> wrote:<br>


<blockquote style=3D"margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-l=
eft:1ex"><table border=3D"0" cellpadding=3D"0" cellspacing=3D"0"><tbody><tr=
><td style=3D"font:inherit" valign=3D"top">How to generate Homo and Lumo mo=
lecular orbitals in the Ground-State using DFT method and Cam-B3lyb with ba=
sis set 6-31+(d,p) ? <br>


<br><br></td></tr></tbody></table></blockquote></div><br></div>
</div></div></div></blockquote></td></tr></tbody></table></blockquote></div=
><br></div>
</div></div></div></blockquote></td></tr></tbody></table></blockquote></div=
><br>

--001a11c3cbceea729704de41bff6--