I am performing XMS-CASPT2 calculations in BAGEL and I am wondering where the character of the XMS-CASPT2 excited states is printed in the output file. The characters of the CASSCF states are printed, but the states seem to be reordered in XMS-CASPT2.
shiozaki
commented
2 years ago
Dear,
I am performing XMS-CASPT2 calculations in BAGEL and I am wondering where the character of the XMS-CASPT2 excited states is printed in the output file. The characters of the CASSCF states are printed, but the states seem to be reordered in XMS-CASPT2.
Best regards, Eva Vandaele