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
