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Gradients and Non-Adiabatic Derivative Coupling Terms for Spin-Orbit Wavefunctions by Belcher, Lachlan T.

Gradients and Non-Adiabatic Derivative Coupling Terms for Spin-Orbit Wavefunctions

by Lachlan T. Belcher
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Book cover type: Paperback
  • ISBN13: 9781025125855
  • Binding: Paperback
  • Subject: N/A
  • Publisher: Hutson Street Press
  • Publisher Imprint: Hutson Street Press
  • Publication Date:
  • Pages: 228
  • Original Price: GBP 15.95
  • Language: English
  • Edition: N/A
  • Item Weight: 327 grams
  • BISAC Subject(s): Chemistry / Physical & Theoretical

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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