Subject: d pure functions in GAMESS

From: "Armando Navarro" <[email-masked]>
Date: Wed, 22 Mar 2000 14:34:16 +0100

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 [email-masked]

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From: Mikael Johansson <[email-masked]>
Date: Wed, 22 Mar 2000 17:06:57 +0200 (EET)

Hello All!

If someone thinks he/she could use a little proggie that converts
HyperChem .hin-files to PDBQ-files (for use with for example 
AutoDock) feel free to download it from:
http://www.helsinki.fi/~mpjohans/python/

I wrote it because I couldn't find any converter that would have kept the
charges on the atoms. The program is written in Python, so you will need a
Python interpeter (everyone should have one :-)

If you find anything to comment on, please do.

Have a nice day,
    Mikael Johansson
    University of Helsinki
    Department of Chemistry
    [email-masked]