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19.9.4 MCSCF hessians

The MCSCF/CASSCF hessian can be computed analytically (only without symmetry) using


where the ACCU option specifies the convergence threshold in the CPMCSCF calculation (default 1.d-4). The hessian is stored on record 5300.2 and can be used in a subsequent frequency calculation.



Note that the NOEXTRA option is used when computing a hessian. 2017-12-11