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spin-orbit-coupling [2021/11/09 17:57]
werner [Calculation and diagonalization of the entire SO-matrix]
spin-orbit-coupling [2022/01/27 08:14] (current)
werner [Calculation and diagonalization of the entire SO-matrix]
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 ''HLSMAT'',//type//, //record1, record2, record3, …// ''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.+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 of the MULTI or MRCI programs. //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 (this is no longer necessary with molpro2021.3 or later). Also, the ''OCC'' and ''CLOSED'' cards must be the same for all states used in a ''HLSMAT'' calculation. As with the ''TRANLS'' card, the ''HLSMAT'' is recognized only by the MRCI program and must be preceded by a ''CI'' card (this is no longer necessary with molpro2021.3 or later). Also, the ''OCC'' and ''CLOSED'' cards must be the same for all states used in a ''HLSMAT'' calculation.