From owner-chemistry@ccl.net Tue Jun 4 02:24:00 2013
From: "Cina Foroutan-Nejad canyslopus-$-yahoo.co.uk" <owner-chemistry]|[server.ccl.net>
To: CCL
Subject: CCL:G: charge cavity in a continium model
Message-Id: <-48778-130604022128-2480-MmidQXK+hcnisbdZze8wDg]|[server.ccl.net>
X-Original-From: Cina Foroutan-Nejad <canyslopus],[yahoo.co.uk>
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Date: Tue, 4 Jun 2013 07:21:04 +0100 (BST)
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Sent to CCL by: Cina Foroutan-Nejad [canyslopus^yahoo.co.uk]
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Dear Walter,=0A=0AIn many cases multiply (negative) charged species dissoci=
ate to free electrons and a less charged molecule. You may distinguish thes=
e free electrons by analyzing the electron density of your system (See: JCC=
, 2011, 32, 1441 and PCCP, 2012, 14, 3471).=0AYou may add point charges in =
the background of your molecule by "charge" keyword in Gaussian (http://www=
.gaussian.com/g_tech/g_ur/k_charge.htm) however, I do not recommend to do t=
his. Adding any type of charge only destabilizes the wavefunction of your m=
olecule and facilitates spontaneous electron ejection. I wonder why you do =
not add counter ions to your structure. If the charge of your system is -12=
, you can simply add 12 cations like Na+ or K+ to neutralize your molecule =
instead of point charges or any arbitrary charge.=0A=0ARespectfully,=0ACina=
=0A=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=0ACina Foroutan-Nejad, Ph. D.=0Ahttp://muni.=
academia.edu/CinaForoutanNejad=0A=0A=0A=0A=0A______________________________=
__=0A From: Walter Ca on wcanon(-)ciq.uchile.cl <owner-chemistry*_*ccl.net>=
=0ATo: "Foroutan-Nejad, Cina " <canyslopus*_*yahoo.co.uk> =0ASent: Tu=
esday, 4 June 2013, 2:53=0ASubject: CCL: charge cavity in a continium model=
=0A =0A=0A=0ASent to CCL by: "Walter=A0 Ca=A0 on" [wcanon.*_*.ciq.uchile.cl]=
=0ATheir CCL subscribers,=0AI have the following problem, I have an inorgan=
ic 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 r=
atios 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.=0AI have an idea of usi=
ng 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 o=
ne of the three programs I mentioned before?=0AThanks in Advance.=0AWalter=
=0A=0A=0A=0A-=3D This is automatically added to each message by the mailing=
script =3D-=0ATo recover the email address of the author of the message, p=
lease change=0Athe strange characters on the top line to the *_* sign. You ca=
n also=0A=0A=0AE-mail =
to subscribers: CHEMISTRY*_*ccl.net or use:=0A=A0 =A0 =A0 http://www.ccl.net/=
cgi-bin/ccl/send_ccl_message=0A=0AE-mail to administrators: CHEMISTRY-REQUE=
ST*_*ccl.net or use=0A=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_mes=
sage=0A=0A=0A=A0 =A0 =A0 http://www.ccl.net/chemistr=
y/sub_unsub.shtml=0A=0ABefore posting, check wait time at: http://www.ccl.n=
et=0A=0A=0AConferences: http://server.ccl.net/=
chemistry/announcements/conferences/=0A=0ASearch Messages: http://www.ccl.n=
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<html><body><div style=3D"color:#000; background-color:#fff; font-family:bo=
okman old style, new york, times, serif;font-size:12pt"><div><span>Dear Wal=
ter,</span></div><div style=3D"color: rgb(0, 0, 0); font-size: 16px; font-f=
amily: 'bookman old style', 'new york', times, serif; background-color: tra=
nsparent; font-style: normal;"><span><br></span></div><div style=3D"color: =
rgb(0, 0, 0); font-size: 16px; font-family: 'bookman old style', 'new york'=
, times, serif; background-color: transparent; font-style: normal;"><span>I=
n many cases multiply (negative) charged species dissociate to free electro=
ns and a less charged molecule. You may distinguish these free electrons by=
analyzing the electron density of your system (See: JCC, 2011, 32, 1441 an=
d PCCP, 2012, 14, 3471).</span></div><div style=3D"color: rgb(0, 0, 0); fon=
t-size: 16px; font-family: 'bookman old style', 'new york', times, serif; b=
ackground-color: transparent; font-style: normal;"><span>You may add point
charges in the background of your molecule by "charge" keyword in Gaussian=
(</span><a href=3D"http://www.gaussian.com/g_tech/g_ur/k_charge.htm" style=
=3D"font-size: 12pt;">http://www.gaussian.com/g_tech/g_ur/k_charge.htm</a>)=
however, I do not recommend to do this. Adding any type of charge only des=
tabilizes the wavefunction of your molecule and facilitates spontaneous ele=
ctron ejection. I wonder why you do not add counter ions to your structure.=
If the charge of your system is -12, you can simply add 12 cations like Na=
+ or K+ to neutralize your molecule instead of point charges or any arbitra=
ry charge.</div><div style=3D"color: rgb(0, 0, 0); font-size: 16px; font-fa=
mily: 'bookman old style', 'new york', times, serif; background-color: tran=
sparent; font-style: normal;"><br></div><div style=3D"color: rgb(0, 0, 0); =
font-size: 16px; font-family: 'bookman old style', 'new york', times, serif=
; background-color: transparent; font-style:
normal;">Respectfully,</div><div style=3D"color: rgb(0, 0, 0); font-size: =
16px; font-family: 'bookman old style', 'new york', times, serif; backgroun=
d-color: transparent; font-style: normal;">Cina</div><div style=3D"color: r=
gb(0, 0, 0); font-size: 16px; font-family: 'bookman old style', 'new york',=
times, serif; background-color: transparent; font-style: normal;">=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D</div><div style=3D"color: rgb(0, 0, 0); font-size: 16=
px; font-family: 'bookman old style', 'new york', times, serif; background-=
color: transparent; font-style: normal;">Cina Foroutan-Nejad, Ph. D.</div><=
div style=3D"color: rgb(0, 0, 0); font-size: 16px; font-family: 'bookman ol=
d style', 'new york', times, serif; background-color: transparent; font-sty=
le: normal;"><a href=3D"http://muni.academia.edu/CinaForoutanNejad">http://=
muni.academia.edu/CinaForoutanNejad</a><br></div><div style=3D"color: rgb(0=
, 0, 0); font-size: 16px;
font-family: 'bookman old style', 'new york', times, serif; background-col=
or: transparent; font-style: normal;"><br></div><div><br></div> <div style=
=3D"font-family: 'bookman old style', 'new york', times, serif; font-size: =
12pt;"> <div style=3D"font-family: 'times new roman', 'new york', times, se=
rif; font-size: 12pt;"> <div dir=3D"ltr"> <hr size=3D"1"> <font size=3D"2"=
face=3D"Arial"> <b><span style=3D"font-weight:bold;">From:</span></b> Walt=
er Ca on wcanon(-)ciq.uchile.cl <owner-chemistry*_*ccl.net><br> <b><spa=
n style=3D"font-weight: bold;">To:</span></b> "Foroutan-Nejad, Cina -id#47z=
-" <canyslopus*_*yahoo.co.uk> <br> <b><span style=3D"font-weight: bold;=
">Sent:</span></b> Tuesday, 4 June 2013, 2:53<br> <b><span style=3D"font-we=
ight: bold;">Subject:</span></b> CCL: charge cavity in a continium model<br=
> </font> </div> <div class=3D"y_msg_container"><br><br>Sent to CCL by: "Wa=
lter Ca on" [<a ymailto=3D"mailto:wcanon.*_*.ciq.uchile.cl"
href=3D"mailto:wcanon.*_*.ciq.uchile.cl">wcanon.*_*.ciq.uchile.cl</a>]<br>Thei=
r CCL subscribers,<br>I have the following problem, I have an inorganic mol=
ecule 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) an=
d 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.<br>I have an idea of using so=
me kind of charge cavity like a solvent model, but with charge to get neutr=
al charge for the system, does anyone knows if this is possible with one of=
the three programs I mentioned before?<br>Thanks in Advance.<br>Walter<br>=
<br><br><br>-=3D This is automatically added to each message by the mailing=
script =3D-<br>To recover the email address of the author of the message, =
please change<br<br<br><br>E=
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--1453005445-710688113-1370326864=:99927--
From owner-chemistry@ccl.net Tue Jun 4 02:58:00 2013
From: "Ulrike Salzner salzner{}gmail.com" <owner-chemistry||server.ccl.net>
To: CCL
Subject: CCL:G: Cam-b3lyb Homo and Lumo
Message-Id: <-48779-130604022629-3564-PkLODzUXg3ATHhGYx8aDtg||server.ccl.net>
X-Original-From: Ulrike Salzner <salzner(-)gmail.com>
Content-Type: multipart/alternative; boundary=089e011765b753fd3d04de4e1566
Date: Tue, 4 Jun 2013 09:20:53 +0300
MIME-Version: 1.0
Sent to CCL by: Ulrike Salzner [salzner[-]gmail.com]
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Hello,
I did not follow the threat in detail but there are two issues that might
help.
If you format the checkpoint file, you can open the .fchk file with any
version of GaussView. If your basis set contains diffuse functions, and
GaussView does not open the formatted checkpoint file, click on 'View
File'. The you have to reduce the number of basis functions so that 'number
of basis functions' and 'number of independent basis functions' are equal.
Save it and try to open the fchk file again.
Regards,
Ulrike
On Mon, Jun 3, 2013 at 10:40 PM, RAMY EHAB romio.1001-#-yahoo.com <
owner-chemistry_+_ccl.net> wrote:
> 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-chemistry!A!ccl.net>* wrote:
>
>
> From: Ba Tai Truong Truong.BaTai|*|chem.kuleuven.be <owner-chemistry!A!
> ccl.net>
> Subject: CCL:G: Cam-b3lyb Homo and Lumo
> To: "Farag, Ramy Ehab " <romio.1001!A!yahoo.com>
> Date: Monday, June 3, 2013, 11:13 AM
>
> 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> 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) ?
>
>
>
>
>
--
Assoc. Prof. Ulrike Salzner
Department of Chemistry
Bilkent University
06800 Bilkent, Ankara
--089e011765b753fd3d04de4e1566
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<div dir=3D"ltr"><div><div><div><div>Hello,<br></div>I did not follow the t=
hreat in detail but there are two issues that might help.<br></div>If you f=
ormat the checkpoint file, you can open the .fchk file with any version of =
GaussView. If your basis set contains diffuse functions, and GaussView does=
not open the formatted checkpoint file, click on 'View File'. The =
you have to reduce the number of basis functions so that 'number of bas=
is functions' and 'number of independent basis functions' are e=
qual. Save it and try to open the fchk file again.<br>
</div>Regards,<br></div>Ulrike<br></div><div class=3D"gmail_extra"><br><br>=
<div class=3D"gmail_quote">On Mon, Jun 3, 2013 at 10:40 PM, RAMY EHAB romio=
.1001-#-<a href=3D"http://yahoo.com">yahoo.com</a> <span dir=3D"ltr"><<a=
href=3D"mailto:owner-chemistry_+_ccl.net" target=3D"_blank">owner-chemistry_+_=
ccl.net</a>></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 border=3D"0" cellpadding=3D"0" cellsp=
acing=3D"0"><tbody><tr><td style=3D"font:inherit" valign=3D"top">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|*|<a href=3D"http://c=
hem.kuleuven.be" target=3D"_blank">chem.kuleuven.be</a> <i><owner-chemis=
try!A!<a href=3D"http://ccl.net" target=3D"_blank">ccl.net</a>></i></b> =
wrote:<br>
<blockquote style=3D"border-left:2px solid rgb(16,16,255);margin-left:5px;p=
adding-left:5px"><br>From: Ba Tai Truong Truong.BaTai|*|<a href=3D"http://c=
hem.kuleuven.be" target=3D"_blank">chem.kuleuven.be</a> <owner-chemistry=
!A!<a href=3D"http://ccl.net" target=3D"_blank">ccl.net</a>><br>
Subject: CCL:G: Cam-b3lyb Homo and Lumo<br>To: "Farag, Ramy Ehab "=
; <romio.1001!A!<a href=3D"http://yahoo.com" target=3D"_blank">yahoo.com=
</a>><br>Date: Monday, June 3, 2013, 11:13 AM<br><br><div>
=20
<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'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><owner-chemistry(!)<a href=3D"http=
://ccl.net" target=3D"_blank">ccl.net</a>></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 mehboob.cu-,-<a href=3D"http://gmail.com" target=3D=
"_blank">gmail.com</a> <owner-chemistry(!)<a href=3D"http://ccl.net" tar=
get=3D"_blank">ccl.net</a>><br>
Subject: CCL:G: Cam-b3lyb Homo and Lumo<br>
To: "Farag, Ramy Ehab " <romio.1001(!)<a href=3D"http://yahoo.=
com" target=3D"_blank">yahoo.com</a>><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'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">
<<a rel=3D"nofollow">owner-chemistry~~ccl.net</a>></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'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><owner-chemistry|-|<a rel=3D"nofollow" href=3D"http://ccl.net" target=
=3D"_blank">ccl.net</a>></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" targ=
et=3D"_blank">mehboob.cu</a>]_[<a rel=3D"nofollow" href=3D"http://gmail.com=
" target=3D"_blank">gmail.com</a> <owner-chemistry|-|<a rel=3D"nofollow"=
href=3D"http://ccl.net" target=3D"_blank">ccl.net</a>><br>
Subject: CCL:G: Cam-b3lyb Homo and Lumo<br>
To: "Farag, Ramy Ehab " <romio.1001|-|<a rel=3D"nofollow" href=
=3D"http://yahoo.com" target=3D"_blank">yahoo.com</a>><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'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"><<a rel=3D"nofollow">owner-chemistry|a|ccl.net</a>>=
</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>
</div></blockquote></td></tr></tbody></table></blockquote></div><br><br cle=
ar=3D"all"><br>-- <br>Assoc. Prof. Ulrike Salzner<br>Department of Chemistr=
y<br>Bilkent University<br>06800 Bilkent, Ankara
</div>
--089e011765b753fd3d04de4e1566--
From owner-chemistry@ccl.net Tue Jun 4 06:26:00 2013
From: "Johannes Hachmann jh#%#chemistry.harvard.edu" <owner-chemistry^-^server.ccl.net>
To: CCL
Subject: CCL:G: Cam-b3lyb Homo and Lumo
Message-Id: <-48780-130604062453-17585-+WSWHe8948LaxGxHYwkEqg^-^server.ccl.net>
X-Original-From: "Johannes Hachmann" <jh#,#chemistry.harvard.edu>
Content-Language: en-us
Content-Transfer-Encoding: 7bit
Content-Type: text/plain;
charset="us-ascii"
Date: Tue, 4 Jun 2013 06:24:40 -0400
MIME-Version: 1.0
Sent to CCL by: "Johannes Hachmann" [jh/./chemistry.harvard.edu]
Hi Ramy,
After what I read so far I agree with Mehboob - it sounds like your chk-file
might be broken. Did you perhaps run out of disc space at the end of your
calc? Did the Gaussian job finish with any error messages? You should try to
confirm the validity of your chk file by other means, i.e., is there a
significant size difference between the B3LYP and the CAM job? Can you run
fchk on it? Can you restart a job reading in the geoms and MOs from the chk
file in question?
Best
Johannes
-----------------------------------------------
Dr. Johannes Hachmann
Research Associate
Harvard University
Department of Chemistry and Chemical Biology
12 Oxford St, Rm M104A
Cambridge, MA 02138
-----------------------------------------------
> -----Original Message-----
> From: owner-chemistry+jh==chemistry.harvard.edu*_*ccl.net [mailto:owner-
> chemistry+jh==chemistry.harvard.edu*_*ccl.net] On Behalf Of Mehboob Alam
> mehboob.cu*gmail.com
> Sent: Monday, 03 June, 2013 11:38
> To: Hachmann, Johannes
> Subject: CCL:G: Cam-b3lyb Homo and Lumo
>
> 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[A]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) ?
>
>
>
>
>
>
From owner-chemistry@ccl.net Tue Jun 4 08:17:00 2013
From: "Fedor Goumans goumans#scm.com" <owner-chemistry-#-server.ccl.net>
To: CCL
Subject: CCL: charge cavity in a continium model
Message-Id: <-48781-130604034924-32040-q8aLiDFD69GoyX8uXb1XkA-#-server.ccl.net>
X-Original-From: Fedor Goumans <goumans[-]scm.com>
Content-Transfer-Encoding: 7bit
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Date: Tue, 04 Jun 2013 09:49:11 +0200
MIME-Version: 1.0
Sent to CCL by: Fedor Goumans [goumans.:.scm.com]
Dear Walter,
It's indeed quite conceivable that modeling a cluster with such a large
negative charge will give you all sorts of pain. While you may use
continuum solvation like COSMO to try to stabilize these charges, it may
be more fruitful to think about another set-up of your molecule e.g.
including counter ions. It is not likely that such a negatively charged
anion will exist as a 'bare species' even in solution.
If you send us your structure (and more info about the total system you
are trying to model) to support(!)scm.com we can think along with you.
Best wishes,
Fedor
On 6/4/2013 2:53 AM, Walter Ca on wcanon(-)ciq.uchile.cl wrote:
> 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>
>
--
Dr. T. P. M. (Fedor) Goumans
Business Developer
Scientific Computing & Modelling NV (SCM)
Vrije Universiteit, FEW, Theoretical Chemistry
De Boelelaan 1083
1081 HV Amsterdam, The Netherlands
T +31 20 598 7625
F +31 20 598 7629
E-mail: goumans(!)scm.com
http://www.scm.com
From owner-chemistry@ccl.net Tue Jun 4 08:52:00 2013
From: "Ramamoorthi Balajangamanahalli Kasinathan ramsky08*gmail.com" <owner-chemistry]~[server.ccl.net>
To: CCL
Subject: CCL:G: How to calculate phosphorescence spectrum?
Message-Id: <-48782-130604060345-16076-HEJAzWVahPRiXnzZwJJNdg]~[server.ccl.net>
X-Original-From: "Ramamoorthi Balajangamanahalli Kasinathan" <ramsky08!=!gmail.com>
Date: Tue, 4 Jun 2013 06:03:44 -0400
Sent to CCL by: "Ramamoorthi Balajangamanahalli Kasinathan" [ramsky08_-_gmail.com]
Dear all,
My project involves Rhenium complexes. I am using Gaussian 09 Software for excited state calculation. I got the absorption spectrum successfully. I would like to know how to calculate phosphorescence properties of the complexes. Can you please suggest me how to calculate phosphorescence spectra. Your help will be highly appreciated. Thanks in advance.
Yours Sincerely,
Ramamoorthi B K
ramsky08],[gmail.com
From owner-chemistry@ccl.net Tue Jun 4 09:57:00 2013
From: "Jesse A. Gordon jesse.gordon=-=dotmatics.com" <owner-chemistry : server.ccl.net>
To: CCL
Subject: CCL: Announcing Dotmatics Days
Message-Id: <-48783-130604094523-28881-rzywyrICdJ8nA2TPGV8t1Q : server.ccl.net>
X-Original-From: "Jesse A. Gordon" <jesse.gordon^-^dotmatics.com>
Date: Tue, 4 Jun 2013 09:45:21 -0400
Sent to CCL by: "Jesse A. Gordon" [jesse.gordon ~ dotmatics.com]
June 20th and June 27th: Industry leaders to get together and present solutions on data management, visualization, and externalized collaboration.
Dotmatics is hosting a customer driven meeting with presentations on current topics in scientific informatics.
Presenting companies and academic research labs include Vertex, Genentech, Gilead, Celgene, Harvard, Lycera, and many more
You will hear about REAL industry challenges with REAL solutions on data management and externalized collaborations.
Solutions that are modern, platform independent, scalable and provide the flexibility you need in todays evolving environment.
The events are free but the spaces are indeed limited, so please register for either of these two events.
Boston: Dotmatics Day East Coast: June 20th, The Boston Museum of Science
http://www.dotmatics.com/boston-museum-of-science/
San Francisco: Dotmatics Day West Coast: June 27th, The Embassy Suites Hotel, San Francisco Airport South
http://www.dotmatics.com/embassy-suites/
We hope to see you there!
Thanks,
info!^!dotmatics.com
From owner-chemistry@ccl.net Tue Jun 4 10:44:01 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: <-48784-130604101318-31382-hHi9Y3WxH3aCcBkb115yaQ_+_server.ccl.net>
X-Original-From: RAMY EHAB <romio.1001[]yahoo.com>
Content-Type: multipart/alternative; boundary="-827237569-332687950-1370355191=:11004"
Date: Tue, 4 Jun 2013 07:13:11 -0700 (PDT)
MIME-Version: 1.0
Sent to CCL by: RAMY EHAB [romio.1001]|[yahoo.com]
---827237569-332687950-1370355191=:11004
Content-Type: text/plain; charset=iso-8859-1
Content-Transfer-Encoding: quoted-printable
In the error message it told me ( error : Alpha orbital energies ) ! .... A=
ny explanations ?
--- On Tue, 6/4/13, Johannes Hachmann jh#%#chemistry.harvard.edu <owner-che=
mistry..ccl.net> wrote:
> From: Johannes Hachmann jh#%#chemistry.harvard.edu <owner-chemistry..ccl.net=
>
Subject: CCL:G: Cam-b3lyb Homo and Lumo
To: "Farag, Ramy Ehab " <romio.1001..yahoo.com>
Date: Tuesday, June 4, 2013, 5:24 AM
Sent to CCL by: "Johannes Hachmann" [jh/./chemistry.harvard.edu]
Hi Ramy,
After what I read so far I agree with Mehboob - it sounds like your chk-fil=
e
might be broken. Did you perhaps run out of disc space at the end of your
calc? Did the Gaussian job finish with any error messages? You should try t=
o
confirm the validity of your chk file by other means, i.e., is there a
significant size difference between the B3LYP and the CAM job? Can you run
fchk on it? Can you restart a job reading in the geoms and MOs from the chk
file in question?
Best=20
Johannes=20
-----------------------------------------------
Dr. Johannes Hachmann
Research Associate
Harvard University
Department of Chemistry and Chemical Biology
12 Oxford St, Rm M104A
Cambridge, MA 02138
-----------------------------------------------
=20
> -----Original Message-----
> From: owner-chemistry+jh=3D=3Dchemistry.harvard.edu|*|ccl.net [mailto:own=
er-
> chemistry+jh=3D=3Dchemistry.harvard.edu|*|ccl.net] On Behalf Of Mehboob A=
lam
> mehboob.cu*gmail.com
> Sent: Monday, 03 June, 2013 11:38
> To: Hachmann, Johannes=20
> Subject: CCL:G: Cam-b3lyb Homo and Lumo
>=20
> Then I'm afraid your chk file may be corrupted or incomplete.
>=20
>=20
> On Mon, Jun 3, 2013 at 8:08 PM, RAMY EHAB romio.1001 * yahoo.com
> <owner-chemistry[A]ccl.net> wrote:
>=20
>=20
> No , i ran the calculations in the same machine but the Chk point files o=
f
Cam-
> B3lyp don't open and gave me error !!
>=20
> --- On Sun, 6/2/13, Mehboob Alam mehboob.cu-,-gmail.com <owner-
> chemistry(!)ccl.net> wrote:
>=20
>=20
>=20
> =A0=A0=A0 From: Mehboob Alam mehboob.cu-,-gmail.com <owner-
> chemistry(!)ccl.net>
>=20
> =A0=A0=A0 Subject: CCL:G: Cam-b3lyb Homo and Lumo
>=20
> =A0=A0=A0 To: "Farag, Ramy Ehab " <romio.1001(!)yahoo.com>
> =A0=A0=A0 Date: Sunday, June 2, 2013, 9:38 PM
>=20
>=20
> =A0=A0=A0 Hi,
> =A0=A0=A0 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 rout=
e
> section).
>=20
>=20
> =A0=A0=A0 On Sun, Jun 2, 2013 at 9:28 PM, RAMY EHAB romio.1001 ~ yahoo.co=
m
> <owner-chemistry~~ccl.net <http://mc/compose?to=3Downer-
> chemistry~~ccl.net> > wrote:
>=20
>=20
> 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)
>=20
> while working with B3lyp it opened with no problem !!
>=20
> Is there any keyword for Cam-B3lyp ??
>=20
> --- On Sun, 6/2/13, Mehboob Alam mehboob.cu]_[gmail.com <owner-
> chemistry|-|ccl.net> wrote:
>=20
>=20
>=20
> =A0=A0=A0 From: Mehboob Alam mehboob.cu]_[gmail.com <owner-chemistry|-
> |ccl.net>
> =A0=A0=A0 Subject: CCL:G: Cam-b3lyb Homo and Lumo
> =A0=A0=A0 To: "Farag, Ramy Ehab " <romio.1001|-|yahoo.com>
> =A0=A0=A0 Date: Sunday, June 2, 2013, 12:41 AM
>=20
>=20
> =A0=A0=A0 Dear RAMY EHAB,
>=20
> =A0=A0=A0 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 checkpoin=
t
> file. That's all.
>=20
> =A0=A0=A0 Hope it helps.
> =A0=A0=A0 Regards,
> =A0=A0=A0 Mehboob
>=20
>=20
> =A0=A0=A0 On Sat, Jun 1, 2013 at 5:31 PM, RAMY EHAB romio.1001]-[yahoo.co=
m
> <owner-chemistry|a|ccl.net> wrote:
>=20
>=20
> How to generate Homo and Lumo molecular orbitals in the Ground-State usin=
g
> DFT method and Cam-B3lyb with basis set 6-31+(d,p) ?
>=20
>=20
>=20
>=20
>=20
>
-=3D This is automatically added to each message by the mailing script =3D-=A0 =A0 =A0=A0 =A0 =A0Subscribe/Unsubscribe:=20
=A0 =A0 =A0Job: http://www.ccl.net/jobs=20=A0 =A0 =A0---827237569-332687950-1370355191=:11004
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;">In the error message it told me ( error : Alp=
ha orbital energies ) ! .... Any explanations ?<br><br>--- On <b>Tue, 6/4/1=
3, Johannes Hachmann jh#%#chemistry.harvard.edu <i><owner-chemistry..ccl.=
net></i></b> wrote:<br><blockquote style=3D"border-left: 2px solid rgb(1=
6, 16, 255); margin-left: 5px; padding-left: 5px;"><br>From: Johannes Hachm=
ann jh#%#chemistry.harvard.edu <owner-chemistry..ccl.net><br>Subject: =
CCL:G: Cam-b3lyb Homo and Lumo<br>To: "Farag, Ramy Ehab " <romio.=
1001..yahoo.com><br>Date: Tuesday, June 4, 2013, 5:24 AM<br><br><div clas=
s=3D"plainMail"><br>Sent to CCL by: "Johannes Hachmann" [jh/./chemistry.har=
vard.edu]<br>Hi Ramy,<br><br>After what I read so far I agree with Mehboob =
- it sounds like your chk-file<br>might be broken. Did you perhaps run out =
of disc space at the end of your<br>calc? Did the Gaussian job finish with =
any
error messages? You should try to<br>confirm the validity of your chk file=
by other means, i.e., is there a<br>significant size difference between th=
e B3LYP and the CAM job? Can you run<br>fchk on it? Can you restart a job r=
eading in the geoms and MOs from the chk<br>file in question?<br><br>Best <=
br><br>Johannes <br><br>-----------------------------------------------<br>=
Dr. Johannes Hachmann<br>Research Associate<br>Harvard University<br>Depart=
ment of Chemistry and Chemical Biology<br>12 Oxford St, Rm M104A<br>Cambrid=
ge, MA 02138<br>-----------------------------------------------<br> <br><br=
>> -----Original Message-----<br>> From: owner-chemistry+jh=3D=3Dchem=
istry.harvard.edu|*|ccl.net [mailto:owner-<br>> chemistry+jh=3D=3Dchemis=
try.harvard.edu|*|ccl.net] On Behalf Of Mehboob Alam<br>> mehboob.cu*gma=
il.com<br>> Sent: Monday, 03 June, 2013 11:38<br>> To: Hachmann, Joha=
nnes <br>> Subject: CCL:G: Cam-b3lyb Homo and Lumo<br>> <br>> Then
I'm afraid your chk file may be corrupted or incomplete.<br>> <br>> =
<br>> On Mon, Jun 3, 2013 at 8:08 PM, RAMY EHAB romio.1001 * yahoo.com<b=
r>> <owner-chemistry[A]ccl.net> wrote:<br>> <br>> <br>> N=
o , i ran the calculations in the same machine but the Chk point files of<b=
r>Cam-<br>> B3lyp don't open and gave me error !!<br>> <br>> --- O=
n Sun, 6/2/13, Mehboob Alam mehboob.cu-,-gmail.com <owner-<br>> chemi=
stry(!)ccl.net> wrote:<br>> <br>> <br>> <br>> &n=
bsp; From: Mehboob Alam mehboob.cu-,-gmail.com <owner-<br>> chemistry=
(!)ccl.net><br>> <br>> Subject: CCL:G: Cam-b3ly=
b Homo and Lumo<br>> <br>> To: "Farag, Ramy Ehab "=
<romio.1001(!)yahoo.com><br>> Date: Sunday, Ju=
ne 2, 2013, 9:38 PM<br>> <br>> <br>> Hi,<br>>=
; Did you run your calculation on some linux
machine and wants to open<br>> the chk file in windows machine (or vice=
-versa)? If this is so, then it<br>might<br>> create problem. The chk fi=
le is machine-dependent, so the file generated<br>on<br>> one machine ma=
y not open on others. I've faced this problem. For this you<br>need<br>>=
to save the formatted checkpoint file (using the option FChk in your route=
<br>> section).<br>> <br>> <br>> On Sun, Jun=
2, 2013 at 9:28 PM, RAMY EHAB romio.1001 ~ yahoo.com<br>> <owner-che=
mistry~~ccl.net <<a href=3D"http://mc/compose?to=3Downer-" target=3D"_bl=
ank">http://mc/compose?to=3Downer-</a><br>> chemistry~~ccl.net> > =
wrote:<br>> <br>> <br>> Dear Mehboob : i already did that but when=
i intended to open the check<br>point<br>> file when working with Cam-B=
3lyp , it doesn't open and told me that is an<br>error<br>> ( cconneecti=
onGFCHK)<br>> <br>> while working with B3lyp it opened with no proble=
m
!!<br>> <br>> Is there any keyword for Cam-B3lyp ??<br>> <br>>=
--- On Sun, 6/2/13, Mehboob Alam mehboob.cu]_[gmail.com <owner-<br>>=
chemistry|-|ccl.net> wrote:<br>> <br>> <br>> <br>> &n=
bsp; From: Mehboob Alam mehboob.cu]_[gmail.com <owner-chemistry|-<=
br>> |ccl.net><br>> Subject: CCL:G: Cam-b3lyb H=
omo and Lumo<br>> To: "Farag, Ramy Ehab " <romio.1=
001|-|yahoo.com><br>> Date: Sunday, June 2, 2013, =
12:41 AM<br>> <br>> <br>> Dear RAMY EHAB,<br>&g=
t; <br>> If you are using Gaussian software then run =
a single point<br>calculation<br>> using the desired density functional =
method (Here CAMB3LYP) and basis set<br>> (Here 6-31+G(d,p)) and save th=
e checkpoint file. After the normal<br>termination<br>> of your job, gen=
erate the cube file for HOMO and LUMO using the checkpoint<br>>
file. That's all.<br>> <br>> Hope it helps.<br>&g=
t; Regards,<br>> Mehboob<br>> <=
br>> <br>> On Sat, Jun 1, 2013 at 5:31 PM, RAMY EH=
AB romio.1001]-[yahoo.com<br>> <owner-chemistry|a|ccl.net> wrote:<=
br>> <br>> <br>> How to generate Homo and Lumo molecular orbitals =
in the Ground-State using<br>> DFT method and Cam-B3lyb with basis set 6=
-31+(d,p) ?<br>> <br>> <br>> <br>> <br>> <br>><br><br><br=
><br>-=3D This is automatically added to each message by the mailing script=
=3D-<br>To recover the email address of the author of the message, please =
change<br>the strange characters on the top line to the .. sign. You can als=
o<br<br><br>E-mail to=
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o=3DCHEMISTRY..ccl.net">CHEMISTRY..ccl.net</a> or use:<br>  =
;
<a href=3D"http://www.ccl.net/cgi-bin/ccl/send_ccl_message" target=3D"_bla=
nk">http://www.ccl.net/cgi-bin/ccl/send_ccl_message</a><br><br>E-mail to ad=
ministrators: <a ymailto=3D"mailto:CHEMISTRY-REQUEST..ccl.net" href=3D"/mc/c=
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</a><br><br<br> <a href=3D"http=
://www.ccl.net/chemistry/sub_unsub.shtml" target=3D"_blank">http://www.ccl.=
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chccl/index.shtml" target=3D"_blank">http://www.ccl.net/chemistry/searchccl=
/index.shtml</a><br><br>If your mail bounces from CCL with 5.7.1 error, che=
ck:<br> <a href=3D"http://www.ccl.net/spammers.txt" tar=
get=3D"_blank">http://www.ccl.net/spammers.txt</a><br><br>RTFI: <a href=3D"=
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://www.ccl.net/chemistry/aboutccl/instructions/</a><br><br><br></div></bloc=
kquote></td></tr></table>
---827237569-332687950-1370355191=:11004--
From owner-chemistry@ccl.net Tue Jun 4 11:18:01 2013
From: "Fedor Goumans goumans],[scm.com" <owner-chemistry+*+server.ccl.net>
To: CCL
Subject: CCL:G: How to calculate phosphorescence spectrum?
Message-Id: <-48785-130604105648-24011-BDDhWlMwPqZH5LkqbGhcTw+*+server.ccl.net>
X-Original-From: Fedor Goumans <goumans%x%scm.com>
Content-Transfer-Encoding: 7bit
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Date: Tue, 04 Jun 2013 16:56:34 +0200
MIME-Version: 1.0
Sent to CCL by: Fedor Goumans [goumans,,scm.com]
Dear Ramamoorthi,
To calculate phosphorescence spectra you need a relativistic Hamiltonian
with spin-orbit coupling in your TDDFT calculation. In a non- or
scalar-relativistic formalism your oscillator strengths will be zero and
your phosphorescence spectrum will be a flat line.
With a sSO-TDDFT one can predict radiative lifetimes for such
phosphorescent organometallic complexes that are commonly used in OLED
materials:
http://www.scm.com/Highlights/OLEDs.html
http://www.scm.com/Highlights/OLEDPhosphorescence.html
Best wishes,
Fedor
On 6/4/2013 12:03 PM, Ramamoorthi Balajangamanahalli Kasinathan
ramsky08*gmail.com wrote:
> Sent to CCL by: "Ramamoorthi Balajangamanahalli Kasinathan" [ramsky08_-_gmail.com]
> Dear all,
> My project involves Rhenium complexes. I am using Gaussian 09 Software for excited state calculation. I got the absorption spectrum successfully. I would like to know how to calculate phosphorescence properties of the complexes. Can you please suggest me how to calculate phosphorescence spectra. Your help will be highly appreciated. Thanks in advance.
>
> Yours Sincerely,
>
> Ramamoorthi B K
> ramsky08%a%gmail.com>
>
--
Dr. T. P. M. (Fedor) Goumans
Business Developer
Scientific Computing & Modelling NV (SCM)
Vrije Universiteit, FEW, Theoretical Chemistry
De Boelelaan 1083
1081 HV Amsterdam, The Netherlands
T +31 20 598 7625
F +31 20 598 7629
E-mail: goumans*_*scm.com
http://www.scm.com
From owner-chemistry@ccl.net Tue Jun 4 11:59:00 2013
From: "Javier Cerezo jcb1^um.es" <owner-chemistry:server.ccl.net>
To: CCL
Subject: CCL:G: Cam-b3lyb Homo and Lumo
Message-Id: <-48786-130604115259-13727-YJjz8cI0Fg0VAt1OESUXZQ:server.ccl.net>
X-Original-From: Javier Cerezo <jcb1-,-um.es>
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Date: Tue, 04 Jun 2013 17:52:46 +0200
MIME-Version: 1.0
Sent to CCL by: Javier Cerezo [jcb1~~um.es]
This sounds like an already discussed bug of gv (you can google for it
and see). If so, editing the fchk by either changing the 'number of
basis functions' and 'number of independent basis functions' as
suggested by Ulrike earlier on this post or retyping 'number of
independent basis functions' by 'number of independant basis functions'
should fix it.
Javier
El 04/06/13 16:13, RAMY EHAB romio.1001{=}yahoo.com escribi�:
> In the error message it told me ( error : Alpha orbital energies ) ! .... Any explanations ?
>
> --- On Tue, 6/4/13, Johannes Hachmann jh#%#chemistry.harvard.edu <owner-chemistry~!~ccl.net> wrote:
>
>> From: Johannes Hachmann jh#%#chemistry.harvard.edu <owner-chemistry~!~ccl.net>
> Subject: CCL:G: Cam-b3lyb Homo and Lumo
> To: "Farag, Ramy Ehab " <romio.1001~!~yahoo.com>
> Date: Tuesday, June 4, 2013, 5:24 AM
>
>
> Sent to CCL by: "Johannes Hachmann" [jh/./chemistry.harvard.edu]
> Hi Ramy,
>
> After what I read so far I agree with Mehboob - it sounds like your chk-file
> might be broken. Did you perhaps run out of disc space at the end of your
> calc? Did the Gaussian job finish with any error messages? You should try to
> confirm the validity of your chk file by other means, i.e., is there a
> significant size difference between the B3LYP and the CAM job? Can you run
> fchk on it? Can you restart a job reading in the geoms and MOs from the chk
> file in question?
>
> Best
>
> Johannes
>
> -----------------------------------------------
> Dr. Johannes Hachmann
> Research Associate
> Harvard University
> Department of Chemistry and Chemical Biology
> 12 Oxford St, Rm M104A
> Cambridge, MA 02138
> -----------------------------------------------
>
>
>> -----Original Message-----
>> From: owner-chemistry+jh==chemistry.harvard.edu|*|ccl.net [mailto:owner-
>> chemistry+jh==chemistry.harvard.edu|*|ccl.net] On Behalf Of Mehboob Alam
>> mehboob.cu*gmail.com
>> Sent: Monday, 03 June, 2013 11:38
>> To: Hachmann, Johannes
>> Subject: CCL:G: Cam-b3lyb Homo and Lumo
>>
>> 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[A]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) ?---827237569-332687950-1370355191=:11004
> Content-Type: text/html; charset=iso-8859-1
> Content-Transfer-Encoding: quoted-printable
>
> <table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">In the error message it told me ( error : Alpha orbital energies ) ! .... Any explanations ?<br><br>--- On <b>Tue, 6/4/13, Johannes Hachmann jh#%#chemistry.harvard.edu <i><owner-chemistry~!~ccl.net></i></b> wrote:<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>From: Johannes Hachmann jh#%#chemistry.harvard.edu <owner-chemistry~!~ccl.net><br>Subject: CCL:G: Cam-b3lyb Homo and Lumo<br>To: "Farag, Ramy Ehab " <romio.1001~!~yahoo.com><br>Date: Tuesday, June 4, 2013, 5:24 AM<br><br><div class="plainMail"><br>Sent to CCL by: "Johannes Hachmann" [jh/./chemistry.harvard.edu]<br>Hi Ramy,<br><br>After what I read so far I agree with Mehboob - it sounds like your chk-file<br>might be broken. Did you perhaps run out of disc space at the end of your<br>calc? Did the Gaussian job finish with any
> error messages? You should try to<br>confirm the validity of your chk file by other means, i.e., is there a<br>significant size difference between the B3LYP and the CAM job? Can you run<br>fchk on it? Can you restart a job reading in the geoms and MOs from the chk<br>file in question?<br><br>Best <br><br>Johannes <br><br>-----------------------------------------------<br>Dr. Johannes Hachmann<br>Research Associate<br>Harvard University<br>Department of Chemistry and Chemical Biology<br>12 Oxford St, Rm M104A<br>Cambridge, MA 02138<br>-----------------------------------------------<br> <br><br>> -----Original Message-----<br>> From: owner-chemistry+jh==chemistry.harvard.edu|*|ccl.net [mailto:owner-<br>> chemistry+jh==chemistry.harvard.edu|*|ccl.net] On Behalf Of Mehboob Alam<br>> mehboob.cu*gmail.com<br>> Sent: Monday, 03 June, 2013 11:38<br>> To: Hachmann, Johannes <br>> Subject: CCL:G: Cam-b3lyb Homo and Lumo<br>> <br>> Then
> I'm afraid your chk file may be corrupted or incomplete.<br>> <br>> <br>> On Mon, Jun 3, 2013 at 8:08 PM, RAMY EHAB romio.1001 * yahoo.com<br>> <owner-chemistry[A]ccl.net> wrote:<br>> <br>> <br>> No , i ran the calculations in the same machine but the Chk point files of<br>Cam-<br>> B3lyp don't open and gave me error !!<br>> <br>> --- On Sun, 6/2/13, Mehboob Alam mehboob.cu-,-gmail.com <owner-<br>> chemistry(!)ccl.net> wrote:<br>> <br>> <br>> <br>> From: Mehboob Alam mehboob.cu-,-gmail.com <owner-<br>> chemistry(!)ccl.net><br>> <br>> Subject: CCL:G: Cam-b3lyb Homo and Lumo<br>> <br>> To: "Farag, Ramy Ehab " <romio.1001(!)yahoo.com><br>> Date: Sunday, June 2, 2013, 9:38 PM<br>> <br>> <br>> Hi,<br>> Did you run your calculation on some linux
> machine and wants to open<br>> the chk file in windows machine (or vice-versa)? If this is so, then it<br>might<br>> create problem. The chk file is machine-dependent, so the file generated<br>on<br>> one machine may not open on others. I've faced this problem. For this you<br>need<br>> to save the formatted checkpoint file (using the option FChk in your route<br>> section).<br>> <br>> <br>> On Sun, Jun 2, 2013 at 9:28 PM, RAMY EHAB romio.1001 ~ yahoo.com<br>> <owner-chemistry~~ccl.net <<a href="http://mc/compose?to=owner-" target="_blank">http://mc/compose?to=owner-</a><br>> chemistry~~ccl.net> > wrote:<br>> <br>> <br>> Dear Mehboob : i already did that but when i intended to open the check<br>point<br>> file when working with Cam-B3lyp , it doesn't open and told me that is an<br>error<br>> ( cconneectionGFCHK)<br>> <br>> while working with B3lyp it opened with no problem
> !!<br>> <br>> Is there any keyword for Cam-B3lyp ??<br>> <br>> --- On Sun, 6/2/13, Mehboob Alam mehboob.cu]_[gmail.com <owner-<br>> chemistry|-|ccl.net> wrote:<br>> <br>> <br>> <br>> From: Mehboob Alam mehboob.cu]_[gmail.com <owner-chemistry|-<br>> |ccl.net><br>> Subject: CCL:G: Cam-b3lyb Homo and Lumo<br>> To: "Farag, Ramy Ehab " <romio.1001|-|yahoo.com><br>> Date: Sunday, June 2, 2013, 12:41 AM<br>> <br>> <br>> Dear RAMY EHAB,<br>> <br>> If you are using Gaussian software then run a single point<br>calculation<br>> using the desired density functional method (Here CAMB3LYP) and basis set<br>> (Here 6-31+G(d,p)) and save the checkpoint file. After the normal<br>termination<br>> of your job, generate the cube file for HOMO and LUMO using the checkpoint<br>>
> file. That's all.<br>> <br>> Hope it helps.<br>> Regards,<br>> Mehboob<br>> <br>> <br>> On Sat, Jun 1, 2013 at 5:31 PM, RAMY EHAB romio.1001]-[yahoo.com<br>> <owner-chemistry|a|ccl.net> wrote:<br>> <br>> <br>> How to generate Homo and Lumo molecular orbitals in the Ground-State using<br>> DFT method and Cam-B3lyb with basis set 6-31+(d,p) ?<br>> <br>> <br>> <br>> <br>> <br>><br><br><br><br<br<br>the strange characters on the top line to the ~!~ sign. You can also<br<br><br>E-mail to subscribers: <a ymailto="mailto:CHEMISTRY~!~ccl.net" href="/mc/compose?to=CHEMISTRY~!~ccl.net">CHEMISTRY~!~ccl.net</a> or use:<br>
> <a href="http://www.ccl.net/cgi-bin/ccl/send_ccl_message" target="_blank">http://www.ccl.net/cgi-bin/ccl/send_ccl_message</a><br><br>E-mail to administrators: <a ymailto="mailto:CHEMISTRY-REQUEST~!~ccl.net" href="/mc/compose?to=CHEMISTRY-REQUEST~!~ccl.net">CHEMISTRY-REQUEST~!~ccl.net</a> or use<br> <a href="http://www.ccl.net/cgi-bin/ccl/send_ccl_message" target="_blank">http://www.ccl.net/cgi-bin/ccl/send_ccl_message</a><br><br<br> <a href="http://www.ccl.net/chemistry/sub_unsub.shtml" target="_blank">http://www.ccl.net/chemistry/sub_unsub.shtml</a><br><br>Before posting, check wait time at: <a href="http://www.ccl.net" target="_blank">http://www.ccl.net</a><br><br>Job: <a href="http://www.ccl.net/jobs" target="_blank">http://www.ccl.net/jobs</a> <br>Conferences: <a href="http://server.ccl.net/chemistry/announcements/conferences/"
> target="_blank">http://server.ccl.net/chemistry/announcements/conferences/</a><br><br>Search Messages: <a href="http://www.ccl.net/chemistry/searchccl/index.shtml" target="_blank">http://www.ccl.net/chemistry/searchccl/index.shtml</a><br><br<br> <a href="http://www.ccl.net/spammers.txt" target="_blank">http://www.ccl.net/spammers.txt</a><br><br>RTFI: <a href="http://www.ccl.net/chemistry/aboutccl/instructions/" target="_blank">http://www.ccl.net/chemistry/aboutccl/instructions/</a><br><br><br></div></blockquote></td></tr></table>
--
Javier CEREZO BASTIDA
PhD Student
Physical Chemistry
Universidad de Murcia
Murcia (Spain)
Tel: (+34)868887434
From owner-chemistry@ccl.net Tue Jun 4 12:34:01 2013
From: "Jim Kress ccl_nospam[a]kressworks.com" <owner-chemistry a server.ccl.net>
To: CCL
Subject: CCL:G: How to calculate phosphorescence spectrum?
Message-Id: <-48787-130604121852-3631-SWcFSSR49bWxH1RBl09DYQ a server.ccl.net>
X-Original-From: "Jim Kress" <ccl_nospam(-)kressworks.com>
Content-Language: en-us
Content-Transfer-Encoding: 7bit
Content-Type: text/plain;
charset="us-ascii"
Date: Tue, 4 Jun 2013 12:19:01 -0400
MIME-Version: 1.0
Sent to CCL by: "Jim Kress" [ccl_nospam:_:kressworks.com]
Personally, I'd used ORCA. It's designed for this purpose.
http://cec.mpg.de/forum/
Jim
-----Original Message-----
> From: owner-chemistry+ccl_nospam==kressworks.com^ccl.net
[mailto:owner-chemistry+ccl_nospam==kressworks.com^ccl.net] On Behalf Of
Ramamoorthi Balajangamanahalli Kasinathan ramsky08*gmail.com
Sent: Tuesday, June 04, 2013 6:04 AM
To: Kress, Jim
Subject: CCL:G: How to calculate phosphorescence spectrum?
Sent to CCL by: "Ramamoorthi Balajangamanahalli Kasinathan"
[ramsky08_-_gmail.com] Dear all, My project involves Rhenium complexes. I am
using Gaussian 09 Software for excited state calculation. I got the
absorption spectrum successfully. I would like to know how to calculate
phosphorescence properties of the complexes. Can you please suggest me how
to calculate phosphorescence spectra. Your help will be highly appreciated.
Thanks in advance.
Yours Sincerely,
Ramamoorthi B K
ramsky08%a%gmail.comhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt
From owner-chemistry@ccl.net Tue Jun 4 13:09:00 2013
From: "Jim Kress ccl_nospam++kressworks.com" <owner-chemistry]![server.ccl.net>
To: CCL
Subject: CCL: Announcing Dotmatics Days
Message-Id: <-48788-130604122053-5507-mJnfRCF6sIefoWrGDEdrMQ]![server.ccl.net>
X-Original-From: "Jim Kress" <ccl_nospam()kressworks.com>
Content-Language: en-us
Content-Transfer-Encoding: 7bit
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charset="us-ascii"
Date: Tue, 4 Jun 2013 12:20:58 -0400
MIME-Version: 1.0
Sent to CCL by: "Jim Kress" [ccl_nospam::kressworks.com]
Too bad you ignore "fly-over" country. Guess you couldn't fit in a visit to
Chicago, Ann Arbor, or Kansas City.
Jim
-----Original Message-----
> From: owner-chemistry+ccl_nospam==kressworks.com!^!ccl.net
[mailto:owner-chemistry+ccl_nospam==kressworks.com!^!ccl.net] On Behalf Of
Jesse A. Gordon jesse.gordon=-=dotmatics.com
Sent: Tuesday, June 04, 2013 9:45 AM
To: Kress, Jim
Subject: CCL: Announcing Dotmatics Days
Sent to CCL by: "Jesse A. Gordon" [jesse.gordon ~ dotmatics.com] June 20th
and June 27th: Industry leaders to get together and present solutions on
data management, visualization, and externalized collaboration.
Dotmatics is hosting a customer driven meeting with presentations on current
topics in scientific informatics.
Presenting companies and academic research labs include Vertex, Genentech,
Gilead, Celgene, Harvard, Lycera, and many more
You will hear about REAL industry challenges with REAL solutions on data
management and externalized collaborations.
Solutions that are modern, platform independent, scalable and provide the
flexibility you need in todays evolving environment.
The events are free but the spaces are indeed limited, so please register
for either of these two events.
Boston: Dotmatics Day East Coast: June 20th, The Boston Museum of Science
http://www.dotmatics.com/boston-museum-of-science/
San Francisco: Dotmatics Day West Coast: June 27th, The Embassy Suites
Hotel, San Francisco Airport South http://www.dotmatics.com/embassy-suites/
We hope to see you there!
Thanks,
info ~ dotmatics.comhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt
From owner-chemistry@ccl.net Tue Jun 4 15:28:00 2013
From: "David N Bowman dnbowman|,|ncsu.edu" <owner-chemistry:+:server.ccl.net>
To: CCL
Subject: CCL:G: Change Huckel parameters in g09
Message-Id: <-48789-130604152444-27466-jESpMT0ZB3KDTh5oF+Kefw:+:server.ccl.net>
X-Original-From: "David N Bowman" <dnbowman]^[ncsu.edu>
Date: Tue, 4 Jun 2013 15:24:43 -0400
Sent to CCL by: "David N Bowman" [dnbowman()ncsu.edu]
I am trying to change the parameterization of the extended Huckel calculation in Gaussian09 (other
than the Hoffmann or Muller parameters). Is this possible without modifications to the parameter sets
in the source code? Any advice would be greatly appreciated.
Thank you and have a great day,
D. N. Bowman