Posted by Vincenzo Carravetta on August 14, 2014 at 12:15:08:
In Reply to: GASSCF posted by Vincenzo Carravetta on August 13, 2014 at 19:30:58:
Sorry, false alarm! I found a mistake in my input: for some reason the number of electrons to be specified for GSOC must be cumulative, so the correct input in my case is
GSOC
1 9 10
1 9 10
Vincenzo
: 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