[molpro-user] density fitting for Br
Ramon Hernandez
ramon at uaem.mx
Thu Feb 23 17:42:56 GMT 2012
Dear Molpro users,
I find that using density fitting for a HF/VDZ calculation on br2 leads
to a very different energy than the standard HF calculation. If instead
the VTZ basis is used then the difference is small as expected. Any
suggestions on what the problem might be with the VDZ calculation or
whether
it is a bug would be appreciated.
I attach the two output files
Ramón
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