[molpro-user] (no subject)

[rudraditya sarkar]

Dear molpro-users,

My molecule belongs to C_3v point group and its ground state has the
orbital degeneracy with doublet spin. So when I distort the molecule along
any degenerate vibrational modes, it splits into two lower symmetric (Cs)
states 2^A' and 2^A".  Now I want to optimize the conical intersection
created by these two lower symmetric states (2^A' and 2^A").

So when I have submitted the conical intersection optimization job, It is
giving the error as follows:

"SOLVING CP-MCSCF NACM: 1.2 - 1.1
 Non-adiabatic coupling only for same state symmetry"

But my two states are of different symmetry.

Can anyone help me to resolve this problem??

Thank in advance.

-- 




*Rudraditya Sarkar(SRF Fellow)C/O Prof.Susanta MahapatraSchool Of
Chemistry,University Of HyderabadGachibowli-500046
(Telangana)Ph.No.+919959272807*
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