[molpro-user] molpro input for b2plyp anharmonics

Justyna Grabska 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.

Best regards,
Justyna Grabska

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