[molpro-user] State Averaging in MULTI

[Jeremy Merritt]

Dear Molpro Users:
I am trying todo a state averaged MCSCF calculation using the input:
{MULTI,MAXIT=200;occ,15,3,3,0;closed,4,1,1,0;frozen,3,0,0,0,2101.2;wf,17,1,1,0;STATE,13;LQUANT,0,0,0,0,0,0,0,0,0,0,0,0,0;orbprint,4}

In the output file I get:

1PROGRAM * MULTI (Direct Multiconfiguration SCF)       Authors: P.J. 
Knowles, H.-J. Werner (1984)     S.T. Elbert (1988)


 Number of frozen core orbitals:   3 (  3  0  0  0 )
 Number of closed-shell orbitals:  3 (  1  1  1  0 )
 Number of active  orbitals:      15 ( 11  2  2  0 )
 Number of external orbitals:    107 ( 37 28 28 14 )

 State symmetry 1

  State symmetry 1:     Projection for operator LZ       squared   value 
= 0 0 0 0 0 0 0 0 0 0

  State symmetry 0:     Projection for operator ^@^@^@^@^@^@^@^@ 
squared   value = 0

 Number of electrons:     5    Spin symmetry=Doublet   Space symmetry=1
 Number of states:       13
 Number of CSFs:       9504   (15763 determinants, 47775 intermediate 
states)


If I try to average 10 states or less, I don't get the  "State symmetry 
0..." line, but I always get this for 11 or more states.
The MULTI does converge, but I wanted to make sure the calculations is 
actually doing what I think it is doing.

Thanks,

-- 
Jeremy Merritt, PhD
Department of Chemistry
CB 212 Atwood Hall
Emory University
Atlanta, Ga 30322
Voice: 404-727-0029
Fax: 404-727-6586
Email: jeremy.merritt at emory.edu