Handbook of computational chemistry

MaRDI QIDQ2963742zbMATH OpenFDO

Authors

Publication date 21 February 2017

zbMATH Keywords

ab initio methodsBorn-Oppenheimer approximationcomputational chemistrydensity functional theoryintermolecular interactionsmolecular dynamicsmolecular mechanicsmolecular physicsmolecular structurequantum mechanicsSchrödinger equationsemiempirical methodswave function

Mathematics Subject Classification ID

Physics (00A79) Computational methods for problems pertaining to quantum theory (81-08) Molecular physics (81V55) Quantum equilibrium statistical mechanics (general) (82B10) Quantum dynamics and nonequilibrium statistical mechanics (general) (82C10) Computational methods for problems pertaining to biology (92-08) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

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Uses Software

• GAUSSIAN

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