I have tried to calculate state-averaged gradients with MOLPRO using the default basis set
However, I was met with the error message:
1PROGRAM * FORCE (Gradient of the energy) SA-MCSCF information from 5101.1 Orbitals from record 2140.2 Number of closed-shell orbitals: 29 ( 29 ) Number of active orbitals: 12 ( 12 ) Number of occupied orbitals: 41 ( 41 ) Number of electrons= 72 Singlet Space symmetry=1 Wavefunction type: SA-MCSCF GENERAL BASIS CONTRACTION NOT IMPLEMENTED IN CADPAC GRADIENTS Please try with segmented basis set
Can MOLPRO really not calculate excited-state gradients with cc-pvdz?? That's the default basis-set and the correlation consistent basis set.
The gradient does work with the Pople basis sets, however. I'm wondering if this is something that I'm doing wrong or is intrinsic to this version of MOLPRO (2012.1)
Bonus question: what does the error message mean general basis set contraction? I didn't consider Pople and correlation consistent basis functions much different.