Molcas Forum

David

Member

Registered: 2017-05-16

Posts: 85

RASSCF molecular orbital

Dear Molcas experts, I’m doing a research on benzoquinone molecule (D2h symmetry).It’s ground state was first optimized by maintaining symmetry in Gaussian 09 software, and then single point  calculation was performed by using OpenMolcas.

Molecular orbitals with high symmetry can be obtained from $project.scf.molden file, but the orbitals obtained via reading $project.ScfOrb in RASSCF module cannot maintain symmetry. Is there any way to solve this problem?

&GATEWAY
 coord
 geom.xyz

 basis
 ano-s-mb

 group
 nosym

 ricd
END OF INPUT

&SEWARD
END OF INPUT
 &SCF
 &RASSCF
 nactel
 14 0 0 
 charge
 0
 ras2
 10
 symmetry
 1
 spin
 3
 ciroot
 5 5 1
 lumorb
 fileorb
 t1.ScfOrb
 END OF INPUT

David

Member

Registered: 2017-05-16

Posts: 85

Re: RASSCF molecular orbital

24

 C        -3.695042453093     -0.700028762417      0.000000000000
 C        -2.490226816673     -1.398563599511      0.000000000000
 C        -1.275174414819     -0.704389819994      0.000000000000
 C        -1.275174414819      0.704389819994      0.000000000000
 C        -2.490226816673      1.398563599511      0.000000000000
 C        -3.695042453093      0.700028762417      0.000000000000
 C         0.000000000000     -1.479263411735      0.000000000000
 C         0.000000000000      1.479263411735      0.000000000000
 C         1.275174414819      0.704389819994      0.000000000000
 C         1.275174414819     -0.704389819994      0.000000000000
 C         2.490226816673     -1.398563599511      0.000000000000
 H         2.463952389127     -2.483316087853      0.000000000000
 C         3.695042453093     -0.700028762417      0.000000000000
 C         3.695042453093      0.700028762417      0.000000000000
 C         2.490226816673      1.398563599511      0.000000000000
 H        -4.635661285213     -1.243717101532      0.000000000000
 H        -2.463952389127     -2.483316087853      0.000000000000
 H        -2.463952389127      2.483316087853      0.000000000000
 H        -4.635661285213      1.243717101532      0.000000000000
 H         4.635661285213     -1.243717101532      0.000000000000
 H         4.635661285213      1.243717101532      0.000000000000
 H         2.463952389127      2.483316087853      0.000000000000
 O         0.000000000000      2.705471028238      0.000000000000
 O         0.000000000000     -2.705471028238      0.000000000000

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: RASSCF molecular orbital

You may need to include more or fewer states in the state average, to ensure the description is balanced. Otherwise you may be breaking symmetry by including only some of a group of degenerate states.

Or you can do the calculation with symmetry.