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Gradients and Non-Adiabatic Derivative Coupling Terms for Spin-Orbit Wavefunctions
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Gradients and Non-Adiabatic Derivative Coupling... 1025121937 Book Cover

Gradients and Non-Adiabatic Derivative Coupling...

Edition Description

Analytic gradients of electronic eigenvalues require one calculation per nuclear geometry, compared to 3n calculations for finite difference methods, where n is the number of nuclei. Analytic non-adiabatic derivative coupling terms, which are calculated in a similar fashion,...

Edition Details
Format:Hardcover
Language:English
ISBN:1025121937
Format: Hardcover
Condition:
$
32.95
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