From owner-chemistry@ccl.net Sat Jun 27 11:10:01 2009 From: "Mahmoud A. A. Ibrahim m.ibrahim1982:yahoo.com" To: CCL Subject: CCL:G: about an error in g03 Message-Id: <-39627-090627110850-13841-NCClskVcKmBrfACOX/VCYA|,|server.ccl.net> X-Original-From: "Mahmoud A. A. Ibrahim" Content-Type: multipart/alternative; boundary="0-932153372-1246115314=:47286" Date: Sat, 27 Jun 2009 08:08:34 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: "Mahmoud A. A. Ibrahim" [m.ibrahim1982[*]yahoo.com] --0-932153372-1246115314=:47286 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear lekha=20 One option you can use: TSARE=3Darea=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=20 this is the area of a tesserea and it is 0.2 angs. by defult, you can incre= ase this value,but not so much where it will affet the accuracy. It is reco= mmended that don't exceed 0.4 ang. Also, another option is to set the number of tesserea on each sphere (atom)= by using=20 TSNUM=3D number I am pretty shure about changing the radii of atoms by changing radii=3Dmod= el. Sincerely; M. Ibrahim Mahmoud A. A. Ibrahim Current Address School of Chemistry, University of Manchester,=20 Oxford Road, Manchester, M13 9PL, United Kingdom. Mahmoud.Ibrahim-2*|*postgrad.manchester.ac.uk=20 =20 Home Address =20 Chemistry Department, Faculty of Science,=20 Minia University,=20 Minia 61519,Egypt.=20 M.Ibrahim1982*|*yahoo.com=20 Mobile Phone No.: +20102554083 =20 Land Phone No.: +20226635916=20 Fax No.: +20862342601 --- On Fri, 6/26/09, lekha nath acharya lna005*latech.edu wrote: > From: lekha nath acharya lna005*latech.edu Subject: CCL:G: about an error in g03 To: "Ibrahim, Mahmoud A. A. " Date: Friday, June 26, 2009, 8:45 PM Sent to CCL by: "lekha nath acharya" [lna005^latech.edu] Hi, I am trying to optimize the PCM calculations in various solvents(chloroform= ,toluene,gas). My input file is as follows %nprocs=3D4 %mem=3D4GB #p b3pw91/6-31G* scrf=3D(solvent=3DCHCL3,read,pcm) scf=3D(tight,maxcycle=3D500) iop(3/33=3D1) opt=3Dgdiis=A0=20 =20 And the error message I encountered is as follows: --------------------------------------------------------------------------= ---- Excessive number of vertices on a tessera. Error termination via Lnk1e in /usr/local/packages/gaussian03/g03/l301.exe= at Fri Jun 26 13:48:32 2009. Job cpu time:=A0 0 days=A0 0 hours=A0 0 minutes=A0 9.0 seconds. File lengths (MBytes):=A0 RWF=3D=A0 =A0=A0=A071 Int=3D=A0 =A0 =A0 0 D2E=3D= =A0 =A0 =A0 0 Chk=3D=A0 =A0 =A0 1 Scr=3D=A0 =A0 =A0 1 would anybody be able to help me in this regard? Thanks in advance. Sincerely, lekhnath acharya IfM,louisiana tech university -=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=0A=0A=0A --0-932153372-1246115314=:47286 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear lekha
One option you can use:
TSA= RE=3Darea    &nbs= p;         
this is the ar= ea of a tesserea and it is 0.2 angs. by defult, you can increase this value= ,but not so much where it will affet the accuracy. It is recommended that d= on't exceed 0.4 ang.
Also, another option is to set the number of tesser= ea on each sphere (atom) by using
TSNUM=3D number
I am pretty shure = about changing the radii of atoms by changing radii=3Dmodel.
Sincerely;<= br>M. Ibrahim

Mahmoud A. A. Ibrahim
<= span style=3D"font-weight: bold;">
Current Address
School of Chemistry, University of Manchester, =
Oxford Road, Manchester, M13 9PL, United Kingdom.
Mahmoud.Ibrahim-2*|*= postgrad.manchester.ac.uk

Home Address =
Chemistry Department, Faculty of Science,
= Minia University,
Minia 61519,Egypt.
M= .Ibrahim1982*|*yahoo.com
Mobile Phone No.: +20102554083
=
Land Phone No.: +20226635916
= Fax No.: +20862342601


--- On Fri, 6/26/09,= lekha nath acharya lna005*latech.edu <owner-chemistry*|*ccl.net> wrote:

From: lekha nath acharya lna005*latech.edu <owner-chemistry*|*ccl.net>
Subject: CCL:G: about= an error in g03
To: "Ibrahim, Mahmoud A. A. " <m.ibrahim1982= *|*yahoo.com>
Date: Friday, June 26, 2009, 8:45 PM


Sent to CCL by: "lekha nath acharya" [lna005^latech.edu]Hi,
I am trying to optimize the PCM calculations in various solvents(ch= loroform,toluene,gas).
My input file is as follows


%nprocs=3D= 4
%mem=3D4GB
#p b3pw91/6-31G* scrf=3D(solvent=3DCHCL3,read,pcm)
sc= f=3D(tight,maxcycle=3D500) iop(3/33=3D1) opt=3Dgdiis 

And the= error message I encountered is as follows:
---------------------------= ---------------------------------------------------
Excessive number of= vertices on a tessera.
Error termination via Lnk1e in /usr/local/packa= ges/gaussian03/g03/l301.exe at Fri Jun 26 13:48:32 2009.
Job cpu time:&= nbsp; 0 days  0 hours  0 minutes  9.0 seconds.
File leng= ths (MBytes):  RWF=3D     71 Int=3D    &nbs= p; 0 D2E=3D      0 Chk=3D      1 Scr=3D =     1


would anybody be able to help me in this regard= ?
Thanks in advance.
Sincerely,
lekhnath acharya
IfM,louisiana = tech university



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