19.9.3 Non-adiabatic coupling matrix elements for SA-MCSCF

For computing non-adiabatic coupling matrix elements analytically, use


where state1 and state2 specify the two states considered. (e.g., 2.1,3.1 for the second and third states in symmetry 1) Both states must have the same symmetry. record specifies a record on which the gradient information is stored (the default is 5101.1). This will be read in the subsequent gradient calculation. thresh is a threshold for the accuracy of the CP-MCSCF solution. The default is 1.d-7.

NADC and NADK are an aliases for NADC, and SAVE is an alias for RECORD.

The matrix elements for each atom are computed by a subsequent call to FORCES.

Note: this program is not yet extensively tested and should be used with care!

molpro@molpro.net 2018-12-18