From owner-chemistry@ccl.net Sun Oct 24 09:22:01 2010 From: "Emran Heshmati heshmaty]_[yahoo.com" To: CCL Subject: CCL:G: plotting vibrational displacement vectors Message-Id: <-42997-101024091650-7825-gOj10RHV9tZ2TWi9MXu0wA : server.ccl.net> X-Original-From: Emran Heshmati Content-Type: multipart/alternative; boundary="0-1619130287-1287926203=:23717" Date: Sun, 24 Oct 2010 06:16:43 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Emran Heshmati [heshmaty-,-yahoo.com] --0-1619130287-1287926203=:23717 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Jason why don't you try GAUSSVIEW? =A0 Best Regards Emran Heshmati P Save a tree... please don't print this e-mail unless you really need to --- On Sat, 23/10/10, Jason Rigby Jason.Rigby^^monash.edu wrote: > From: Jason Rigby Jason.Rigby^^monash.edu Subject: CCL:G: plotting vibrational displacement vectors To: "Heshmati, Emran " Date: Saturday, 23 October, 2010, 12:34 PM Hi All, I'm just curious to know what software people tend to use to plot vibration= al displacement vectors generated by Gaussian for print publications etc. Thanks!Jason=0A=0A=0A=0A=0A --0-1619130287-1287926203=:23717 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable

Dear Jason
why don't you try GAUSSVIEW= ?
 

Best = Regards
Emran Heshmati
P Save a tree... please don't print= this e-mail unless you really need to



--- On Sat= , 23/10/10, Jason Rigby Jason.Rigby^^monash.edu <owner-chemistry||ccl.= net> wrote:

From: Jason Rigby Ja= son.Rigby^^monash.edu <owner-chemistry||ccl.net>
Subject: CCL:G: pl= otting vibrational displacement vectors
To: "Heshmati, Emran " &= lt;heshmaty||yahoo.com>
Date: Saturday, 23 October, 2010, 12:34 PM
=
Hi All,

I'm just curious to know what so= ftware people tend to use to plot vibrational displacement vectors generate= d by Gaussian for print publications etc.

Thanks!<= /div>
Jason
=0A=0A
=0A
--0-1619130287-1287926203=:23717-- From owner-chemistry@ccl.net Sun Oct 24 19:35:00 2010 From: "may abdelghani may01dz..yahoo.fr" To: CCL Subject: CCL:G: message errors (or warning) from an NBO 5.0 calculation Message-Id: <-42998-101024035704-26682-Sb7aPnax/jRoiP7aTAhYgg{:}server.ccl.net> X-Original-From: may abdelghani Content-Type: multipart/alternative; boundary="0-1708008945-1287907012=:27805" Date: Sun, 24 Oct 2010 08:56:52 +0100 (BST) MIME-Version: 1.0 Sent to CCL by: may abdelghani [may01dz[-]yahoo.fr] --0-1708008945-1287907012=:27805 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable =0A=0A=0A=0ADear CCLs I got the following message errors=0A(or warning) from an NBO calculation:= =0A=0A1) =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 FATAL ERROR: Total number of electr= ons ( 258.60251) not an=0Ainteger:=C2=A0=C2=A0 Check input data or density= =0A(or try FIXDM keyword)=0A=0A2) =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 Intraatomi= c linear dependence detected on Sn=C2=A0 1; s-type subshell deleted=0A=0AFI= XDM: density=0Amatrix trace differs from integer value by -0.00487e; fixed= =0A=0A3) =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 Population inversion found on atom = Sn=C2=A0 1=0A=0A=C2=A0=C2=A0=C2=A0=C2=A0 Population inversion found on atom= Sn=C2=A0 2=0A=0A=C2=A0=C2=A0=C2=A0 Population inversion found on atom Ti= =C2=A0 3=0A=0A4) =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 6 low occupancy (<1.9990e) = core orbitals found on Sn=C2=A0 1=0A=0A=C2=A0=C2=A0 6 low occupancy (<1.999= 0e) core orbitals=0Afound on Sn=C2=A0 2=0A=0A=C2=A0=C2=A0 4 low occupancy (= <1.9990e) core orbitals=0Afound on Ti=C2=A0 3=0A=0A=C2=A0=C2=A0 1 low occup= ancy (<1.9990e) core=0Aorbital=C2=A0 found on=C2=A0 C=C2=A0 4=0A=0A=C2=A0 1= low occupancy (<1.9990e) core=0Aorbital=C2=A0 found on=C2=A0 C 13=0A=0AWha= t I do with each one.=0A=0A=C2=A0=0A=0A may abdelghani=09Laboratoire de chimie des mat=C3=A9riaux et des vivants: A= ctivit=C3=A9, R=C3=A9activit=C3=A9 --- En date de=C2=A0: Sam 23.10.10, Jaros=C5=82aw Kalinowski kofeinu#,#gmai= l.com a =C3=A9crit=C2=A0: De: Jaros=C5=82aw Kalinowski kofeinu#,#gmail.com Objet: CCL:G: plotting vibrational displacement vectors =C3=80: "Abdelghani, May " Date: Samedi 23 octobre 2010, 12h08 Hi, in the case of Gaussian I always use Chemcraft. Regards,Jerry. W dniu 23 pa=C5=BAdziernika 2010 11:04 u=C5=BCytkownik Jason Rigby Jason.Ri= gby^^monash.edu napisa=C5=82: =0AHi All, I'm just curious to know what software people tend to use to plot vibration= al displacement vectors generated by Gaussian for print publications etc.= =0A Thanks!Jason=0A=0A=0A =0A=0A=0A=0A --0-1708008945-1287907012=:27805 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
<= link rel=3D"colorSchemeMapping" href=3D"file:///C:%5CDOCUME%7E1%5CADMINI%7E= 1%5CLOCALS%7E1%5CTemp%5Cmsohtmlclip1%5C01%5Cclip_colorschememapping.xml">=0A =0A Normal=0A = 0=0A =0A =0A =0A =0A fa= lse=0A false=0A false= =0A =0A EN-US=0A <= w:LidThemeAsian>X-NONE=0A AR-SA= =0A =0A =0A =0A =0A =0A =0A =0A = =0A = =0A =0A =0A =0A =0A MicrosoftInternetExp= lorer4=0A =0A =0A =0A =0A= =0A =0A =0A =0A =0A= =0A =0A =0A =0A=0A=0A

Dear CCLs

I got the following message = errors=0A(or warning) from an NBO calculation:

=0A=0A

1)   &nbs= p;   = FATAL ERROR: Total number of electrons ( 258.60251) not an=0Ainteger:   Check input data or density=0A(or try FIXDM = keyword)

=0A=0A

2)       <= !--[endif]-->Intraatomic linear dependence detecte= d on Sn  1; s-type subshell deleted

=0A=0A<= p class=3D"MsoListParagraphCxSpMiddle" style=3D"text-align: justify;">FIXDM= : density=0Amatrix trace differs from integer value by -0.00487e; fixed

= =0A=0A

3)       4)    &nbs= p;  6 low = occupancy (<1.9990e) core orbitals found on Sn  1

=0A=0A

   6 low occupancy (<1.999= 0e) core orbitals=0Afound on Sn  2

=0A=0A   4 low occupancy (<1.9990e) core orbitals= =0Afound on Ti  3

=0A=0A

 =   1 low occupancy (<1.9990e) core=0Aorbital=   found on  C&nbs= p; 4

=0A=0A

  1 low occupancy (<1.9990e)= core=0Aorbital  found on&nbs= p; C 13

=0A=0A

What I do with each one.

=0A=0A

 

=0A=0A


=





m= ay abdelghani=09
L= aboratoire de chimie des mat=C3=A9riaux et des vivants: Activit=C3=A9, R=C3= =A9activit=C3=A9


--- En date de&nb= sp;: Sam 23.10.10, Jaros=C5=82aw Kalinowski kofeinu#,#gmail.com <o= wner-chemistry-#-ccl.net> a =C3=A9crit :

De: Jaros=C5=82aw Kalinowski kofeinu#,#gmail.com <owner-chemistry-#-ccl.net>
Objet: C= CL:G: plotting vibrational displacement vectors
=C3=80: "Abdelghani, May= " <may01dz-#-yahoo.fr>
Date: Samedi 23 octobre 2010, 12h08<= br>
Hi,

in the case of Gauss= ian I always use Chemcraft.

Regards,
Jer= ry.

W dniu 23 pa=C5=BAdzierni= ka 2010 11:04 u=C5=BCytkownik Jason Rigby Jason.Rigby^^monash.edu <owne= r-chemistry(_)ccl.net> napisa=C5=82:
=0A
Hi All,

I= 'm just curious to know what software people tend to use to plot vibrationa= l displacement vectors generated by Gaussian for print publications etc.=0A

Thanks!
Jason
=0A=0A
=0A

=0A

=0A=0A= =0A=0A=0A --0-1708008945-1287907012=:27805--