Hi, I'm a new user of BAGEL. I'm trying to compute the gradient at XMS-CASPT2 level, because CASSCF level gives wrong state order. I'm wondering if it is possible to select states based on XMS-CASPT2 energy? Thanks!
I figured out by computating gradients for all state at XMS-CASPT2 level, the gradients were reordered according to XMS-CASPT2 state order. So I close this issue.
Hi, I'm a new user of BAGEL. I'm trying to compute the gradient at XMS-CASPT2 level, because CASSCF level gives wrong state order. I'm wondering if it is possible to select states based on XMS-CASPT2 energy? Thanks!
I figured out by computating gradients for all state at XMS-CASPT2 level, the gradients were reordered according to XMS-CASPT2 state order. So I close this issue.