[molpro-user] molpro input for b2plyp anharmonics
justyna.grabska at chem.uni.wroc.pl
Fri Oct 30 05:01:27 GMT 2015
Dear Molpro users,
I recently moved from Gaussian 09 to Molpro software. I would like to
know how to organize molpro input for anharmonic VSCF and also VCI (and
COMBI=1) calculation on b2plyp level of theory. I would like also to use
SNSD basis set (preferably to define it in a separate file, but other
solutions are good as well).
I have basic experience in working with molpro, I am able to perform
VSCF and VCI calculation with standard methods. I just have troubles
with defining double hybrids and custom basis set.
I will greatly appreciate your help.
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