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19.9.3 Non-adiabatic coupling matrix elements for SA-MCSCF

For computing non-adiabatic coupling matrix elements analytically, use

CPMCSCF,NACM,state1,state2,[ACCU=thresh],[RECORD=record]

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 2017-12-12