GASSCF


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Posted by Vincenzo Carravetta on August 13, 2014 at 19:30:58:

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


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