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44.5 Calculation and diagonalization of the entire SO-matrix

HLSMAT,type, record1, record2, record3, ...

Computes the entire SO matrix and diagonalizes it using all states which are contained in the records record1, record2, record3, .... All records must have been generated using the SAVE directive of the MRCI program. type may be either LS for Breit-Pauli calculations, or ECP for ECP-LS calculations. By default, the eigenvalues and dipole transition matrix elements between the ground and excited states are printed.

As with the TRANLS card, the HLSMAT is recognized only by the MRCI program and must be preceded by a CI card. Also, the OCC and CLOSED cards must be the same for all states used in a HLSMAT calculation.



molpro@molpro.net 2018-07-22