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non_adiabatic_coupling_matrix_elements [2020/06/11 18:17] 127.0.0.1 external edit |
non_adiabatic_coupling_matrix_elements [2021/10/27 07:38] (current) doll typo / language |
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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 '' | + | Non-adiabatic coupling matrix elements can be computed by finite differences for ''be computed analytically (cf. section [[the MCSCF program MULTI# |

Note that present numerical procedure has been much simplified relative to '' | Note that present numerical procedure has been much simplified relative to '' | ||

Line 127: | Line 127: | ||

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# |