On Tuesday, November 19, 2002, at 11:05 PM, Ines Despotovic wrote:
b3lyp (as is a bunch of other options for DFT) is possible but if you want a direct energy comparison to (say) Gaussian) then the various keywords and such are certainly not intuitive :-(Dear Molpro Users, Is it possible to make calculations with hybrid B3LYP DFT method?
tony
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Dr. Anthony P. Scott,
Computational Quantum Chemistry Gp, Office Ph.: 61-2-6125-3573
Research School of Chemistry, Dept. Ph.: 61-2-6125-3637
Australian National University, Fax: 61-2-6125-0750
Canberra, ACT 0200,
AUSTRALIA.
E-mail: [EMAIL PROTECTED]
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