Subject: About AIMPAC and Morphy

From: Pablo Vitoria Garcia <[email-masked]>
Date: Fri, 6 Nov 1998 13:31:21 +0100 (MET)

Hi,

Regarding my question about f functions with AIMPAC and MORPHY,
first I must apologize to Dr. Popelier. He was very kind to 
send me his program a time ago, and the documentation (that he
also sent) clearly states that Morphy1.0 cannot handle f-functions.
But the new code MORPHY98 does.

Second, I was wrong about AIMPAC. It can handle f functions, as 
I checked today on an isolated Ni atom. I thank everybody who wrote
to me about AIMPAC (Jamal Uddin, Richard Bone, Curt Breneman, Carles
Bo and Victor Lua~na). So I guess my problem is somewhere else.

I am sorry I passed some misleading observations about these two
great programs. I was in a hurry and I didn't check everything that
could be wrong with the .wfn file generated by G94.

Did any of you find some problem with .wfn files generated with
G94? For example, 'extreme' does not even start to calculate.

Thanks a lot to everyone

Pablo

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Pablo Vitoria Garcia 
Departamento de Quimica Inorganica, Facultad de Ciencias
Universidad del Pais Vasco (UPV/EHU)
Apartado 644, E-48080 Bilbao
SPAIN
e-mail: [email-masked]
Phone: +34 4 4647700 Ext. 2450
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