From owner-chemistry@ccl.net Tue Jan 20 23:59:01 2009 From: "Ismael Ortiz Verano ieortizv%a%bt.unal.edu.co" To: CCL Subject: CCL:G: convert command line gamess into gaussian Message-Id: <-38470-090120235530-19970-peijPlaOKHMmUHtwjNbSiw##server.ccl.net> X-Original-From: Ismael Ortiz Verano Content-Type: multipart/alternative; boundary=0016e65bc1ce230f5a0460f6f6dc Date: Tue, 20 Jan 2009 23:55:14 -0500 MIME-Version: 1.0 Sent to CCL by: Ismael Ortiz Verano [ieortizv:bt.unal.edu.co] --0016e65bc1ce230f5a0460f6f6dc Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi Alex, You should try using babel in linux, and with the single line: babel -igamin file.inp -ogau file.com you should convert your gamess input file into gaussian input file. --=20 Ismael Ortiz Verano Grupo de Qu=EDmica Te=F3rica Universidad Nacional de Colombia Tel: (57)(1) 3165000 ext 10608 2009/1/20 Alex Rudn rudikk99[a]yahoo.com > > Sent to CCL by: "Alex Rudn" [rudikk99]![yahoo.com] > Hi everyone, > > could you please convert gamess command line into gaussian? > > $CONTRL RUNTYP=3DENERGY $END > $SYSTEM MEMORY=3D70000000 MEMDDI=3D2000000 $END > $BASIS GBASIS=3DN31 NGAUSS=3D6 NDFUNC=3D1 $END > $ELPOT IEPOT=3D1 WHERE=3DPDC OUTPUT=3DBOTH $END > $PDC PTSEL=3DCONNOLLY CONSTR=3DNONE PTDENS=3D1.6801711224 $END > $CONTRL SCFTYP=3DRHF EXETYP=3DRUN MOLPLT=3D.TRUE. $END > $STATPT NSTEP=3D100 $END > $GUESS GUESS=3DHUCKEL $END > $CONTRL COORD=3DZMT NZVAR=3D1452 ICHARG=3D0 MULT=3D2 $END > $DATA > remark line goes here > > thanks in advance > > Alex > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --=20 Ismael Ortiz Verano Grupo de Qu=EDmica Te=F3rica Universidad Nacional de Colombia Tel: (57)(1) 3165000 ext 10608 --0016e65bc1ce230f5a0460f6f6dc Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi Alex,

You should try using babel in linux, and with the single li= ne:

babel -igamin file.inp -ogau file.c= om

you should convert your gamess input file into gaussian input= file.


--
Ismael Ortiz Verano
Grupo de Qu=EDmica Te=F3rica
Unive= rsidad Nacional de Colombia
Tel: (57)(1) 3165000 ext 10608


2009/1/20 Alex Rudn rudikk99[a]yahoo.com <owner-chemistry|,|ccl.net>

Sent to CCL by: "Alex  Rudn" [rudikk99]![yahoo.com]
Hi everyone,

could you please convert gamess command line into gaussian?

 $CONTRL RUNTYP=3DENERGY $END
 $SYSTEM MEMORY=3D70000000 MEMDDI=3D2000000 $END
 $BASIS GBASIS=3DN31 NGAUSS=3D6 NDFUNC=3D1 $END
 $ELPOT IEPOT=3D1 WHERE=3DPDC OUTPUT=3DBOTH $END
 $PDC PTSEL=3DCONNOLLY CONSTR=3DNONE PTDENS=3D1.6801711224 $END
 $CONTRL SCFTYP=3DRHF EXETYP=3DRUN MOLPLT=3D.TRUE. $END
 $STATPT NSTEP=3D100 $END
 $GUESS GUESS=3DHUCKEL $END
 $CONTRL COORD=3DZMT NZVAR=3D1452 ICHARG=3D0 MULT=3D2 $END
 $DATA
remark line goes here

thanks in advance

Alex



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--
Ismael Ortiz Verano
= Grupo de Qu=EDmica Te=F3rica
Universidad Nacional de Colombia
Tel: (5= 7)(1) 3165000 ext 10608
--0016e65bc1ce230f5a0460f6f6dc--