From owner-chemistry[ AT ]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
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