[molpro-user] POPulation analysis from SA-MCSCF for multiple spin states
Sabyashachi Mishra
sabyashachi.mishra at gmail.com
Thu Apr 9 05:22:18 BST 2015
I carried out SA-MCSCF calculation for 2 singlet states and 1 triplet
state. From the MCSCF calculation, I see that the charge densities are
stored in sets 2 and 4 for the two singlet states and in set 6 for the
triplet state.
When I do a POP analysis, for the singlet state (by specifying the set=2
and spin=0), I get the following eror message, which suggests that MS2=2
for all the sets (2, 4, 6).
?REQUESTED DENSITY NOT FOUND IN RECORD 2101.2 FOR STATE= 1 SYM= 1
MS2= 0 TYPE(S)=CHARGE
THE RECORD CONTAINS THE FOLLOWING MCSCF DATA:
ORBITALS/MULTI SET= 1 STATE= -3 SYMMETRY= 1 MS2= 2 NELEC= 4
ORBITALS/DIABATIC SET= 2 STATE= 0 SYMMETRY= 1 MS2= 2 NELEC= 4
DENSITY/SPIN SET= 1 STATE= 1 SYMMETRY= 1 MS2= 2 NELEC= 4
DENSITY/CHARGE SET= 2 STATE= 1 SYMMETRY= 1 MS2= 2 NELEC= 4
DENSITY/SPIN SET= 3 STATE= 2 SYMMETRY= 1 MS2= 2 NELEC= 4
DENSITY/CHARGE SET= 4 STATE= 2 SYMMETRY= 1 MS2= 2 NELEC= 4
DENSITY/SPIN SET= 5 STATE= 1 SYMMETRY= 1 MS2= 2 NELEC= 4
DENSITY/CHARGE SET= 6 STATE= 1 SYMMETRY= 1 MS2= 2 NELEC= 4
DENSITY/CHARGE SET= 7 STATE= -3 SYMMETRY= 1 MS2= 2 NELEC= 4
DENSITY/SPIN SET= 8 STATE= -3 SYMMETRY= 1 MS2= 2 NELEC= 4
GROUP/DIABATIC SET= 1 STATE= 0 SYMMETRY= 1 MS2= 2 NELEC= 4
OCC/DIABATIC SET= 2 STATE= 0 SYMMETRY= 1 MS2= 2 NELEC= 4
EIG/DIABATIC SET= 2 STATE= 0 SYMMETRY= 1 MS2= 2 NELEC= 4
In fact, when I change the order of the singlet and triplet states in the
SA-MCSCF calculations (i.e, set 2 contains the triplet state charge sensity
and sets 4 and 6 contain the singlet state charge density, I see MS2=0 for
all sets in the orbital record). From this, it appears that MS2 values in
the orbital record reflect the spin state corresponding to the last state
in the MCSCF calculation.
Although I can do a POP with just set=iset (and no spin card), but I would
like to know what is happening here.
Thanks in advance.
Sabyashachi Mishra
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20150409/bc02482c/attachment-0001.html>
More information about the Molpro-user
mailing list