Hello users, I'm trying to calculate state-average CASSCF excited state (S5) hessian matrix of NCl3. While using command: state,1,6; cpmcscf,hessian; it is giving error "sorry, state-average hessians not implemented". Is there any other way to calculate and print hessian for S5 in molpro? Please find my input below.
Thanks Antara ***, CASSCF-NCl3 memory,48,m; basis=6-31G* zmat,ang,nosym; N X 1 1.0 Cl 1 r 2 A Cl 1 r 2 A 3 B Cl 1 r 2 A 3 C end r=1.753500 A= 111.113800 B=120.0 C=240.0 rhf; maxiter,150; label1; multi; occ,32; close,19; wf,58,1,0;state,1,6; cpmcscf,hessian; if(status.lt.0) then goto,label1,[-1],[30] endif --- ~
