Molcas Forum

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Registered: 2016-07-29

Posts: 1

Average option (Symmetry averaging) in RASSCF for linear molecule

Dear Molcas Team:
   Recently, I tried to follow the examples in molcas manual to compute the 2PI states of the high symmetry linear molecule NiH at the C2V point groups in RASSCF. The final orbitals have been symmetry adapted by the CLEANUP and SUPSYM keywords.
   The option AVERAGE=1 2 3 was added to averaged the orbitals belonging to the b1 and b2 representations but it has no effects. The LINEAR option was tried but no effects, too.
   The Debug information showed the AVER may be obsolete:

AVER (Symmetry averaging) is used.  This is probably becoming obsolete.                                                                                                                                                                                                                                   Averaging (blindly) density matrices of symmetry  labels                      2  and                      3

    Was this option really obsolete? Could any other option be used to average symmetry or methods to compute the PI states of the linear molecules? Thanks.

Best regards.

Yue