GrEv
grevgen13@gmail.com
I encountered some strange inconsistency in the MCSCF WF coefficients printed out during a geometry optimization and at a single point calculation. I mean I performed a geom. optimization using SA2-CAS(2,2) and got a stationary point where the CAS WFs for two states look the following:
STATE # 1 ENERGY = -2511.331945658
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- ----
1 0.529262 20
2 -0.713775 11
3 0.458701 02
STATE # 2 ENERGY = -2511.322269051
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 0.758665 20
2 0.156070 11
3 -0.632511 02
When I performed a single point calculation at the optimized geometry (to get the orbitals) I however got the WFS that differ from the above WFs (fortunately the energies are the same):
STATE # 1 ENERGY = -2511.331945652
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 0.991938 20
2 -0.126662 11
3 -0.003975 02
STATE # 2 ENERGY = -2511.322269057
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 -0.126661 20
2 -0.991946 11
3 0.000508 02
I wonder why it is so, what is the reason of the difference.
Thanx!
Best regards,
Evgeniy