From chemistry-request ^at^ server.ccl.net  Wed Mar 22 12:21:49 2000
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From: Paulo Couto <pauloc(+ at +)tduarte.pt>
To: CHEMISTRY: at :ccl.net
Cc: Armando Navarro <qoajnv # - at - # usc.es>
Subject: RE: d pure functions in GAMESS
Date: Wed, 22 Mar 2000 15:33:26 -0000
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Greetings All

To use Spherical Harmonics, i.e. 5d functions, you need
to include ISPHER=1 in the $CONTRL Section.

Paulo Couto
(pcouto: at :alf1.cii.fc.ul.pt)

> -----Original Message-----
> From:	Armando Navarro [SMTP:qoajnv%!at!%usc.es]
> Sent:	Wednesday, March 22, 2000 1:34 PM
> To:	CHEMISTRY%!at!%ccl.net
> Subject:	CCL:d pure functions in GAMESS
> 
> Dear All:
> I have been doing some MP2/6-311+G** calculations with PC-GAMESS,
> GAMESS used 6 d cartesian functions insted of pure d functions. Is it
> possible to use the 5 pure d functions in GAMESS?
> 
> Thanks in Advance
> Armando Navarro
> Departamento de quimica Organica
> Facultade de qumica
> Universidade de Santiago de Compostela
> 
> e-mail qoajnv $#at#$ usc.es
> 
> 
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