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Strange difference in configuration coefficients between the output of geom. optimization and the output of single-point calculation

GrEv
grevgen13@gmail.com


Hello,

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


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