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- W2069904241 endingPage "1127" @default.
- W2069904241 startingPage "1108" @default.
- W2069904241 abstract "In this review, we discuss the current status of analytic derivative theory in relativistic quantum chemistry. A brief overview of the basic theory for the available relativistic quantum chemical methods as well as the state-of-the-art development of their analytic energy derivatives is given. Among the various relativistic quantum chemical methods, cost-effective approaches based on spin separation and/or on the matrix representation of two-component theory have been proven particularly promising for the accurate and efficient treatment of relativistic effects in electron correlation calculations. We highlight analytic derivative techniques for these cost-effective relativistic quantum chemical approaches including direct perturbation theory, the spin-free Dirac-Coulomb approach, and the exact two-component theory in its one-electron variant. An outlook is given on future developments of analytic energy derivative techniques for relativistic quantum chemical methods, again with an emphasis on cost-effective schemes. © 2014 Wiley Periodicals, Inc." @default.
- W2069904241 created "2016-06-24" @default.
- W2069904241 creator A5001279277 @default.
- W2069904241 creator A5033808182 @default.
- W2069904241 creator A5034771602 @default.
- W2069904241 date "2014-02-24" @default.
- W2069904241 modified "2023-10-16" @default.
- W2069904241 title "Analytic energy derivatives in relativistic quantum chemistry" @default.
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