From owner-chemistry@ccl.net Sat Mar 13 08:36:00 2010 From: "clayton hadley clayths _ unisa.ac.za" To: CCL Subject: CCL:G: Dummy atoms Message-Id: <-41429-100313083414-19156-d+th5o/jAja0YScWUMAfzw : server.ccl.net> X-Original-From: "clayton hadley" Date: Sat, 13 Mar 2010 08:34:08 -0500 Sent to CCL by: "clayton hadley" [clayths^^^unisa.ac.za] Dear all Using Gaussian 03, I have run an optimisation calculation with a metal bonded arene ring. In the input file I have a dummy atom as the centre of the aromatic ring. I now wish to run a calculation to scan a dihedral. However, in the checkpoint file there is no dummy atom. How do I redefine the position of the dummy atom in the checkpoint file? Thank you. From owner-chemistry@ccl.net Sat Mar 13 12:33:01 2010 From: "partha kundu partha1kundu^^^yahoo.com" To: CCL Subject: CCL: installation of GAR2PED software Message-Id: <-41430-100312023515-1909-dlZC5trj9bUDp7oyYPRYmA:server.ccl.net> X-Original-From: partha kundu Content-Type: multipart/alternative; boundary="0-1185963765-1268379297=:55344" Date: Thu, 11 Mar 2010 23:34:57 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: partha kundu [partha1kundu%%yahoo.com] --0-1185963765-1268379297=:55344 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Rafael, I am using UBUNTU 9.10 32 bit and fortran 11 . regards. Partha. --- On Thu, 3/11/10, rafapa[]us.es wrote: > From: rafapa[]us.es Subject: CCL: installation of GAR2PED software To: "Kundu, Partha Pratim " Date: Thursday, March 11, 2010, 12:58 AM Sent to CCL by: [rafapa.::.us.es] Dear Partha, unfortunately it's not that easy. I could try to help but I need to know wh= ich fortran compiler and Linux distribution are you using. Last time I tried (Oct 2009) I needed to change a couple of lines in some o= f the fortran files. Best regards, Rafael R. Pappalardo Univ. de Sevilla (Spain) ----- Mensaje original ----- De: "partha pratim kundu partha1kundu_+_gmail.com" Fecha: Mi=E9rcoles, Marzo 10, 2010 8:07 pm Asunto: CCL: installation of GAR2PED software A: "Pappalardo, Rafael R. " > Sent to CCL by: "partha pratim kundu" [partha1kundu++gmail.com] > Dear All, > Can anybody help me in installing GAR2PED software. I am new in linux.=20 > So please write all the commands beginning from compressing the tar.z=20 > file. > Thanks in advance. > Partha. >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D->=20>=A0 =A0 =A0=A0=A0 >=20>=A0 =A0 =A0=A0=A0 >=20 > Subscribe/Unsubscribe:=20 >=A0 =A0 =A0=A0=A0 >=20 > Before posting, check wait time at:=20 >=20 > Job:=A0=20 > Conferences:=20 >=20 > Search Messages:=20 >=20>=A0 =A0 =A0=A0=A0 >=20 > RTFI:=20 >=20 > -=3D This is automatically added to each message by the mailing script =3D-=A0 =A0 =A0=A0 =A0 =A0=A0 =A0 =A0=A0 =A0 =A0=0A=0A=0A --0-1185963765-1268379297=:55344 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable

Dear Rafael,
I am using UBUNTU 9.10 32 bit= and fortran 11 .
regards.
Partha.

--- On Thu, 3/11/10,= rafapa[]us.es <owner-chemistry::ccl.net> wrote:

From: rafapa[]us.es <owner-chemistry::ccl.net>Subject: CCL: installation of GAR2PED software
To: "Kundu, Partha Prat= im " <partha1kundu::yahoo.com>
Date: Thursday, March 11, 20= 10, 12:58 AM

Sent to CCL by: [rafapa= .::.us.es]
Dear Partha,
unfortunately it's not that easy. I could = try to help but I need to know which fortran compiler and Linux distributio= n are you using.

Last time I tried (Oct 2009) I needed to change a c= ouple of lines in some of the fortran files.

Best regards,

Rafael R. = Pappalardo
Univ. de Sevilla (Spain)

----- Mensaje original --= ---
De: "partha pratim kundu partha1kundu_+_gmail.com" <owner-chemistry::ccl.net>
Fecha: Mi=E9rcoles, Marzo 10, 20= 10 8:07 pm
Asunto: CCL: installation of GAR2PED software
A: "Pappalar= do, Rafael R. " <rafapa::catedrax.us.es><= br>

> Sent to CCL by: "partha pratim kundu" [partha1kundu++gmail.= com]
> Dear All,
> Can anybody help me in installing GAR2PED so= ftware. I am new in linux.
> So please write all the commands beginn= ing from compressing the tar.z
> file.
> Thanks in advance.> Partha.
>
>
>
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=0A=0A=0A=0A --0-1185963765-1268379297=:55344-- From owner-chemistry@ccl.net Sat Mar 13 13:08:01 2010 From: "Emran Heshmati heshmaty{:}yahoo.com" To: CCL Subject: CCL:G: help Message-Id: <-41431-100313074550-14042-UNCu3teik5eooyGJba7PJg ~~ server.ccl.net> X-Original-From: Emran Heshmati Content-Type: multipart/alternative; boundary="0-2057718336-1268481072=:60896" Date: Sat, 13 Mar 2010 03:51:12 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Emran Heshmati [heshmaty(-)yahoo.com] --0-2057718336-1268481072=:60896 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Hi all=20 I wanna to perform DFT calculation on a smal peptide in water solution usin= g GAUSSIAN 03. I use this keyword in the "route section": # b3lyp/6-31g* fo= pt freq=3Dnoraman scrf=3D(sci-pcm, solvent=3Dwater) . but it don't work (er= ror l502.exe=A0). can anyone help me? =A0 Best Regards Emran Heshmati P Save a tree... please don't print this e-mail unless you really need to= =0A=0A=0A New Email names for you! =0AGet the Email name you've al= ways wanted on the new !^!ymail and !^!rocketmail. =0AHurry before someone else= does!=0Ahttp://mail.promotions.yahoo.com/newdomains/aa/ --0-2057718336-1268481072=:60896 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable

Hi all

I wanna to perform DFT calculation on a smal peptide in water solution= using GAUSSIAN 03. I use this keyword in the "route section": # b3lyp/6-31g* fopt freq=3Dnoraman scrf=3D(sci-pcm, solvent=3Dwa= ter) . but it don't work (error l502.exe ). can anyone help me?=

&nb= sp;

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

=0A=0A=0A=0A=0A =

Get your pre= ferred Email name!
=0ANow you can !^!ymail.com and !^!rocketmail.com. --0-2057718336-1268481072=:60896-- From owner-chemistry@ccl.net Sat Mar 13 20:12:01 2010 From: "zoran matovic zmatovic,+,kg.ac.rs" To: CCL Subject: CCL:G: help Message-Id: <-41432-100313155349-22887-d2LhoMfVt2MaaWM/C93Jsw]|[server.ccl.net> X-Original-From: "zoran matovic" Content-Type: multipart/alternative; boundary="----=_NextPart_000_0027_01CAC2F7.A2C79560" Date: Sat, 13 Mar 2010 21:53:37 +0100 MIME-Version: 1.0 Sent to CCL by: "zoran matovic" [zmatovic[A]kg.ac.rs] This is a multi-part message in MIME format. ------=_NextPart_000_0027_01CAC2F7.A2C79560 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Emran, there is no "sci-pcm" option but just "scipcm" So try scrf=3D(scipcm, solvent=3Dwater) zoran ----- Original Message -----=20 From: Emran Heshmati heshmaty{:}yahoo.com=20 To: Matovic, Zoran D =20 Sent: Saturday, March 13, 2010 12:51 PM Subject: CCL:G: help Hi all=20 I wanna to perform DFT calculation on a smal peptide in water = solution using GAUSSIAN 03. I use this keyword in the "route section": # = b3lyp/6-31g* fopt freq=3Dnoraman scrf=3D(sci-pcm, solvent=3Dwater) . but = it don't work (error l502.exe ). can anyone help me? Best Regards Emran Heshmati P Save a tree... please don't print this e-mail unless you = really need to=20 -------------------------------------------------------------------------= ----- Get your preferred Email name!=20 Now you can [#]ymail.com and [#]rocketmail.com. -------------------------------------------------------------------------= ----- No virus found in this incoming message. Checked by AVG - www.avg.com=20 Version: 9.0.733 / Virus Database: 271.1.1/2743 - Release Date: = 03/13/10 08:33:00 ------=_NextPart_000_0027_01CAC2F7.A2C79560 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Emran,

there is no "sci-pcm" option but just=20 "scipcm"

So try scrf=3D(scipcm,=20 solvent=3Dwater)

zoran

----- Original Message -----

From:=20 Emran=20 Heshmati heshmaty{:}yahoo.com

To: Matovic, Zoran D

Sent: Saturday, March 13, 2010 = 12:51=20 PM

Subject: CCL:G: help

Hi all

I wanna to perform DFT calculation on a smal peptide in = water=20 solution using GAUSSIAN 03. I use this keyword in the "route = section":=20 # b3lyp/6-31g* fopt freq=3Dnoraman = scrf=3D(sci-pcm,=20 solvent=3Dwater) . but it don't work (error = l502.exe ). can=20 anyone help me?

Best = Regards
Emran=20 Heshmati
P = Save a=20 tree... please don't print this e-mail unless you really need=20 to

Get=20 your preferred Email name!
Now you can [#]ymail.com and=20 [#]rocketmail.com.

No virus found in this incoming message.
Checked by AVG = -=20 www.avg.com
Version: 9.0.733 / Virus Database: 271.1.1/2743 - = Release=20 Date: 03/13/10 08:33:00
------=_NextPart_000_0027_01CAC2F7.A2C79560--