Hi,
I am trying to run a molpro calculation with this input information but I keep getting the error:
NUMBER OF OCCUPIED ORBITALS NOT CONSISTENT WITH NUMBER OF ELECTRONS FOR CCSD. Can anyone help?
geometry={H;
C1,H,r1;
C2,C1,r2,H,theta1;
C3,C2,r3,C1,theta2,H,beta;
O,C3,r4,C2,theta3,C1,alpha} !z-matrix geometry input
basis=VTZ !use VTZ basis
hf !closed-shell scf
ccsd(t)
optg
freq