Dear all,
is it possible in Psi4 to perform a state-averaged CASSCF calculation for states having different symmetries? For example, how could I exemplary proceed, if I want to compute the ${}^3P$ ground state of a carbon atom?
Of course, I could perform a calculation in $C_1$ (see below), but this is a delicate task for larger systems.
molecule c {
0 3
C
symmetry c1
}
set {
basis cc-pVDZ
reference rohf
frozen_docc [2]
active [3]
}
set detci {
num_roots 3
avg_states [1,2,3]
}
casscf_energy = energy(‘casscf’)