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non_adiabatic_coupling_matrix_elements [2020/06/11 18:17]
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non_adiabatic_coupling_matrix_elements [2021/10/27 07:38] (current)
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 ====== Non adiabatic coupling matrix elements ====== ====== Non adiabatic coupling matrix elements ======
  
-Non-adiabatic coupling matrix elements can be computed by finite differences for ''MCSCF'' or ''CI'' wavefunctions using the ''DDR'' program. For state-averaged ''MCSCF'' wavefunctions, they can also computed analytically (cf. section [[the MCSCF program MULTI#difference gradients for SA-MCSCF|difference gradients for SA-MCSCF]]).+Non-adiabatic coupling matrix elements can be computed by finite differences for ''MCSCF'' or ''CI'' wavefunctions using the ''DDR'' program. For state-averaged ''MCSCF'' wavefunctions, they can also be computed analytically (cf. section [[the MCSCF program MULTI#difference gradients for SA-MCSCF|difference gradients for SA-MCSCF]]).
  
 Note that present numerical procedure has been much simplified relative to ''Molpro96''. No ''GEOM'' and ''DISPL'' input cards are needed any more, and the three necessary calculations can be done in any order. Note that present numerical procedure has been much simplified relative to ''Molpro96''. No ''GEOM'' and ''DISPL'' input cards are needed any more, and the three necessary calculations can be done in any order.
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 Note that the sign changes because of a phase change of one of the wavefunctions. In order to keep track of the sign, one has to inspect both the orbitals and the ci-vectors. Note that the sign changes because of a phase change of one of the wavefunctions. In order to keep track of the sign, one has to inspect both the orbitals and the ci-vectors.
  
 +Please also see [[the_mcscf_program_multi#diabatic_orbitals]].