[molpro-user] symmetry in molpro

[Pierre Archirel]

Dear colleagues,
I use molpro only rarely, could you help me with this symmetry issue?
My molpro version is the following:

Version 2010.1 linked 21 Dec 2010 10:58:30

My system is a doublet  anion with a C2v symmetry
(4 symmetries a1, b1, b2, a2)
I want to calculate the energies of the 4 states, A1, B1, B2, A2.

 From the molpro manual I build the following data:

set,nelec=85,sym=1,spin=1,charge=-1

geometry={
A,  C,     2.996448    1.730000    0.000000;
..
A,  O,     3.070926   -1.773000    0.000000;}

   basis=aug-cc-pvdz
   int
   rhf

and get the following lines in the output:
  SETTING SYM            =         1.00000000
and then
  Initial alpha occupancy:  22  15   4   2
  Initial beta  occupancy:  22  14   4   2
  Wave function symmetry:    2

so that sym=1 is not operating and consequently I get the same rhf energy with sym=1,2,3,4 (that of symmetry 2).

If now I give the alternative data:
  
{rhf;

wf,85,1,1;
closed,22,14,4,2;
open  , 1,0,0,0 }

(also asking for symmetry 1) I get the following error:

SYMMETRIES FROM ORBITAL RESTRICTIONS AND WF CARD NOT CONSISTENT:   1   2  MS2= 1  NOPEN= 1

  GLOBAL ERROR fehler on processor   0

So, how shall I ask for a given symmetry?
Many thanks in advance,
Pierre Archirel
LCP, universite Paris-11 Orsay, France
pierre.archirel::u-psud.fr

-- 

______________________________________________________________

  Pierre Archirel
  Groupe Théosim: Théorie et Simulation
  Laboratoire de Chimie Physique      Tel: 01 69 15 63 86
  Bât 349                             Fax: 01 69 15 61 88
  91405 Orsay Cédex
  France                   pierre.archirel at u-psud.fr
______________________________________________________________