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Solvent effect on the Transition dipole moment #5

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1 of 4 tasks

globulion opened this issue Apr 24, 2017 · 0 comments

Open

1 of 4 tasks

Solvent effect on the Transition dipole moment #5

globulion opened this issue Apr 24, 2017 · 0 comments

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The Solvshift Program

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globulion commented Apr 24, 2017 •

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Implement equations from @globulion PhD thesis. To do:

Vibrational forces due to Coulomb, exchange-repulsion and induction
Vibrational forces due to dispersion
Second diagonal and offdiagonal total dipole moment derivatives wrt normal mode
Coulombic, induction, dispersion, exchange-repulsion contribution to the transition dipole moment change due to solvation

globulion created this issue from a note in The Solvshift Program (ToDo's)

globulion self-assigned this

globulion added the enhancement label

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