[molpro-user] problems with CASPT2

[Cristopher Camacho]

Dear users,

I have been trying to run a CASPT2 calculation in molpro, the rs2 variant is extremely then I switched to rs2c

{hf;occ,8,3,3,1,8,3,3,1;closed,5,2,2,0,5,2,2,0;wf,48,1,12}
{multi,maxit=30,step=1.0e-5;occ,8,3,3,1,8,3,3,1;closed,5,2,2,0,5,2,2,0;config,csf;wf,50,1,0;state,3;canonical,ci}
{rs2c,mix=3,maxiti=2500;occ,8,3,3,1,8,3,3,1;closed,5,2,2,0,5,2,2,0;core,3,1,1,0,3,1,1,0;wf,50,1,0;state,3}

but the r2sc fails with the following error

 Nuclear energy:                      62.50000000
 Core energy:                      -2132.67355006
 Zeroth-order valence energy:        -45.73834660    -45.69151351    -45.69122837
 Zeroth-order total energy:        -2115.91189666  -2115.86506356  -2115.86477843
 First-order energy:                -183.76496217   -183.65719590   -183.65717253


 Using contracted singles

 Number of contracted N-1 electron functions:       7604
 Inconsistency for space 1e !!
 ISymIJ,ISymA,le1,le2 1 1        98   12

 ERROR EXIT
 CURRENT STACK:      CIPRO  MAIN

any hint about how can I solve this problem will be very much appreciated.

Thank you very much for your help and time.

Best regards

ccamacho

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