{ "item_title" : "Gradients and Non-Adiabatic Derivative Coupling Terms for Spin-Orbit Wavefunctions", "item_author" : [" Lachlan T. Belcher "], "item_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, 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.", "item_img_path" : "https://covers3.booksamillion.com/covers/bam/1/28/831/571/1288315716_b.jpg", "price_data" : { "retail_price" : "57.95", "online_price" : "57.95", "our_price" : "57.95", "club_price" : "57.95", "savings_pct" : "0", "savings_amt" : "0.00", "club_savings_pct" : "0", "club_savings_amt" : "0.00", "discount_pct" : "10", "store_price" : "" } }

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