[molpro-user] density fitting for Br

Kirk Peterson kipeters at wsu.edu
Thu Feb 23 21:05:16 GMT 2012


certainly looks like there is a problem with the VDZ/JKfit basis set being used here.  I've found the problem goes away
if you use VTZ/JKfit in this case:




On Feb 23, 2012, at 9:42 AM, Ramon Hernandez wrote:

>  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
> <br2hf.out><br2dfhf.out>_______________________________________________
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