[molpro-user] multi state CASPT2 method

Jyotirmoy Ray jyotirmoy001ray at gmail.com
Mon Dec 8 14:42:17 GMT 2014

    I did state average CASSCF calculation to calculate various electronic
states  of pyrrole molecule in C2v symmetry. Now I want to do multistate
CASPT2 calculation with the CASSCF orbitals obtained from the previous

    I calculated by CASSCF method two A1 states, three B1 states, one B2
state and two A2 states. Now I want to do multistate CASPT2 calculation for
these states with the orbitals obtained from CASSCF calculation.

    Can anyone please tell me how to write the input file for this

Thanking you.

*Jyotirmoy RayInt. PhD. studentSGR's labInorganic & Physical Chemistry
UnitIndian Institute of Science, BangalorePin-560 012Mobile No. :
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20141208/1c8795b4/attachment.html>

More information about the Molpro-user mailing list