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Derivative Couplings between Time-Dependent Density Functional Theory Excited States in the Random-Phase Approximation Based on Pseudo-Wavefunctions: Behavior around Conical Intersections.

Authors
Type
Published Article
Journal
The Journal of Physical Chemistry B
1520-5207
Publisher
American Chemical Society
Publication Date
Volume
119
Issue
24
Pages
7150–7161
Identifiers
DOI: 10.1021/jp5057682
PMID: 25090155
Source
Medline

Abstract

In this paper, we present a formalism for derivative couplings between time-dependent density functional theory (TD-DFT) excited states within the randomphase approximation (RPA) using analytic gradient theory. Our formalism is based on a pseudo-wavefunction approach in a companion paper (DOI 10.1021/jp505767b), and can be checked against finite-difference overlaps. Our approach recovers the correct properties of derivative couplings around a conical intersection (CI), which is a crucial prerequisite for any derivative coupling expression. As an example, we study the test case of protonated formaldimine (CH2NH2(+)).

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