[molpro-user] state-averaged hessian

[Antara Dutta]

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





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