[molpro-user] Multipe States in MRCI

[Joseph Lane]

Good afternoon,

When running an MRCI calculation for several states of the same symmetry 
is it better to calculate each state individually or to calculate them all 
at the same time i.e.

CI
WF, 10,1,0;
State,2,1,2;
Save,7100.1

OR

CI
WF, 10,1,0;
State,1,1;
Save,7200.1

CI
WF, 10,1,0;
State,1,2;
Save,7300.1

The two different inputs give different energies:

Together:
1.1 -76.23402963
2.1 -75.83502412

Separate:
1.1 -76.23375142
2.1 -75.83462089

If it is best to calculate them combined and you are unable to calculate 
all states at once what is the best 'strategy' for choosing the two groups 
of states for a calculation?

Cheers

Jo