[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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