[molpro-user] CASSCF energy is significantly changed by state-averaging

Qinghua Cao yy575557 at hotmail.com
Wed Nov 13 15:58:05 GMT 2013

Hey, everyone,

I'm working on the vertical transition energy in two ways:

1. a state-averaged CASSCF calculation of all states in one calculation (i also tried to include different numbers of states, and the result may vary significantly with the number of state!!)
2. CASSCF calculations of ground state and excited states individually

it turns out that the transition energies are very different from the above ways, and they could differ as large as 1 eV. Moreover, including 10 states and 20 states in a state-averaged CASSCF calculation also lead to very different results.

I don't know whether this ever occurs to any of you. If so, are there any reasons or explanations for this? Which is the most reliable way to calculate the energy?

Thanks in advance!


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