Derivative couplings and analytic gradients for diabatic states, with an implementation for Boys-localized configuration-interaction singles.
about
Constructing diabatic representations using adiabatic and approximate diabatic data--Coping with diabolical singularities.First-order nonadiabatic coupling matrix elements between excited states: a Lagrangian formulation at the CIS, RPA, TD-HF, and TD-DFT levels.A simple quasi-diabatization scheme suitable for spectroscopic problems based on one-electron properties of interacting states.Spin-flip non-orthogonal configuration interaction: a variational and almost black-box method for describing strongly correlated molecules.Approximate DFT-based methods for generating diabatic states and calculating electronic couplings: models of two and more states.Constructing polyatomic potential energy surfaces by interpolating diabatic Hamiltonian matrices with demonstration on green fluorescent protein chromophore.
P2860
Derivative couplings and analytic gradients for diabatic states, with an implementation for Boys-localized configuration-interaction singles.
description
2013 nî lūn-bûn
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2013年の論文
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2013年学术文章
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2013年学术文章
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2013年学术文章
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2013年學術文章
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name
Derivative couplings and analy ...... iguration-interaction singles.
@en
Derivative couplings and analy ...... iguration-interaction singles.
@nl
type
label
Derivative couplings and analy ...... iguration-interaction singles.
@en
Derivative couplings and analy ...... iguration-interaction singles.
@nl
prefLabel
Derivative couplings and analy ...... iguration-interaction singles.
@en
Derivative couplings and analy ...... iguration-interaction singles.
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P2860
P356
P1476
Derivative couplings and analy ...... figuration-interaction singles
@en
P2093
Ethan Alguire
Joseph E Subotnik
P2860
P304
P356
10.1063/1.4820485
P407
P577
2013-09-01T00:00:00Z