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Re^5: Total energies of O and S

Alex Granovsky
gran@classic.chem.msu.su

Hi,

how large are your systems (the number of basis functions, etc...)

MP2 code in Firefly is especially efficient, and you need to use XMCQDPT only for atoms.

Regards,
Alex Granovsky

On Sat May 16 '09 7:54pm, VTur wrote
------------------------------------
>Big thanks for answers and files!

>P.S. Use MP2 and XMCQDPT!

>Can't! I will not be able to elongate homologous series - i must do all by as much as possible and constant basis set. I can't change (lower) basis set, thermodynamics data will become  worse.

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