[molpro-user] SAPT in monomer basis

Attila Bende attlbende at gmail.com
Sat Oct 26 15:26:20 BST 2013


Dear Molpro users,

Can I run the monomer calculations in their monomer basis set in the SAPT
module of Molpro?
I tried it, but I got an error:

Transform atomic integrals
 ==========================
 ?ERROR IN GET_INFO: RECORD    2101.2 CONTAINS WRONG BASIS DIMENSION:
117    0    0    0    0    0    0    0

 GLOBAL ERROR fehler on processor   0

Thanks in advance
Attila

-- 
Dr. Bende Attila (PhD)
Senior Researcher I

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National Institute of R&D of Isotopic and Molecular Technology
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         http://www.researcherid.com/rid/A-6539-2008
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