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Gradients and Non-Adiabatic Derivative Coupling Terms for Spin-Orbit Wavefunctions
Paperback
ISBN13: 9781025125855
Publisher: Hutson Street Press
Published: May 22 2025
Pages: 228
Weight: 0.72
Height: 0.48 Width: 6.14 Depth: 9.21
Language: English
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, are used to remove non-diagonal contributions to the kinetic energy operator, leading to more accurate nuclear dynamics calculations than those that employ the Born-Oppenheimer approximation and assume off-diagonal contributions are zero. The current methods and underpinnings for calculating both of these quantities for MRCI-SD wavefunctions in COLUMBUS are reviewed. Before this work, these methods were not available for wavefunctions of a relativistic MRCI-SD Hamiltonian. A formalism for calculating the density matrices, analytic gradients, and analytic derivative coupling terms for those wavefunctions is presented. The results of a sample calculation using a Stuttgart basis for K He are presented.
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Gradients and Non-Adiabatic Derivative Coupling Terms for Spin-Orbit Wavefunctions
Belcher, Lachlan T.
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Belcher, Lachlan T.
Gradients and Non-Adiabatic Derivative Coupling Terms for Spin-Orbit Wavefunctions
Belcher, Lachlan T.
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