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19.9.1 Gradients for SA-MCSCF

For computing state-averaged gradients, use

CPMCSCF,GRAD,state,[ACCU=thresh],[RECORD=record]

where state specifies the state (e.g., 2.1 for the second state in symmetry 1) for which the gradients will computed. record specifies a record on which the gradient information is stored (the default is 5101.1). thresh is a threshold for the accuracy of the CP-MCSCF solution. The default is 1.d-7.

The gradients are computed by a subsequent call to FORCES or OPTG.



P.J. Knowles and H.-J. Werner
molpro-support@tc.bham.ac.uk
Mar 8, 2000