[molpro-user] error assigning wf symmetry in multi

[Cristopher Camacho]

Dear All,

I have been trying to perform some calculations using multi (more specifically the lquant option), but I have been getting the same error, no matter which input orbitals I use, the pspace threshold used or any other tunable parameters, the error is as follows:

  ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY CHANGE     GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME

 ORDCP: ERROR IN ASSIGNING SYMMETRY FOR STATE  1.5

is it somehow possible to overcome this problem? Am I missing something here?

Thanks a lot for your help.

Cheers,

ccamacho

My input is as follows:

{multi
occ,18,9,9,4,18,9,9,4
closed,15,8,8,3,15,8,8,3
config,csf
wf,150,1,4;state,3;lquant,0,0,2
wf,150,2,4;state,1
wf,150,3,4;state,1
wf,150,4,4;state,1;lquant,2
wf,150,5,4;state,2;lquant,0,2
wf,150,6,4;state,1
wf,150,7,4;state,1
wf,150,8,4;state,1;lquant,2
{iterations;do,uncouple,1,to,5}
accuracy,gradient=1.0D-6,step=1.0e-5,econv=1.0d-9
maxiter,30
}


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