[molpro-user] multi state CASPT2 method
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
*Jyotirmoy RayInt. PhD. studentSGR's labInorganic & Physical Chemistry
UnitIndian Institute of Science, BangalorePin-560 012Mobile No. :
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