GASSCF

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:
: Dear MOLCAS users and developers : the description of a GASSCF calculation is very limited in the MOLCAS manual. I tried to prepare an input with the little information available: : &GATEWAY : coord : 3 : angstrom : O 34.236 49.997 47.461 : H 34.148 50.395 46.560 : H 33.549 50.538 47.928 : basis : AUG-CC-PVTZ : &SEWARD : &SCF : Title : H2O, AUG-CC-PVTZ Basis set : &RASSCF : Title : H2O, AUG-CC-PVTZ Basis set : SYMMETRY : 1 : INACTIVE : 0 0 0 0 : NGAS : 3 : GAS1 : 1 0 0 0 : GAS2 : 4 2 0 2 : GAS3 : 1 0 0 0 : GSOCC : 1 8 1 : 1 8 1 : the SCF calculation runs fine, but I get the following error message at the beginning of the RASSCF module: : : **************** ERROR ************************* : nactel not match occupation : nactel= 10 igsoccx: 1 : ************************************************ : the program doesn't stop immediately but computes: : Number of CSFs 0 : Number of determinants 0 : and then, of course, stops with the error message: : ************ ERROR *********** : You can't ask for more roots : than there are configurations : ****************************** : can someone give me any suggestion? : Thank you : Vincenzo