Dear Molpro User Group,
Does anyone have experience using the gradient method of calculation the non-adiabatic coupling constants between two states. That is as discribed in the Energy Gradients chapter of the molpro manual:
cpmcscf,nacm,state 1,state 2, record !following a multi call !then force;samc,record;
I do this for the lowest two B2g states of O2, near their crossing at 3.1 a.u.
I get the following error from the forces program:
cannot handle g,h,i orbitals
you can reply here, or email me at [EMAIL PROTECTED]
Thanks,
Yann Tambouret
