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Estimating the Derivative Coupling Vector Using Gradients

By Joshua A. Kammeraad (3368111) and Paul M. Zimmerman (1275564)

Abstract

The difference gradient and derivative coupling vectors span the branching planes of conical intersections between electronic states. While gradients are commonly available in many electronic structure methods, the derivative coupling vectors are not always implemented and ready for use in characterizing conical intersections. This Letter shows how the derivative coupling vectors can be computed to high accuracy (direction and magnitude) using energy and gradient information. The new method is based on the combination of a linear-coupling two-state Hamiltonian and a finite-difference Davidson approach for computing the branching plane. Benchmark cases are provided showing these vectors can be efficiently computed near conical intersections

Topics: Biophysics, Molecular Biology, Neuroscience, Physiology, Space Science, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, conical intersections, gradient, method, finite-difference Davidson approach, vector
Year: 2016
DOI identifier: 10.1021/acs.jpclett.6b02501.s001
OAI identifier: oai:figshare.com:article/4269935
Provided by: FigShare
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