Multiconfigurational quantum chemistry
Roos, Bj©œrn O.
Multiconfigurational quantum chemistry by Prof. Bj©œrn O. Roos, Roland Lindh, Per ©"ke Malmqvist, Valera Veryazov, Per-Olof Widmark. - xiv, 224 pages illustrations 25 cm
Includes bibliographical references and index.
Mathematical background -- Molecular orbital theory -- Hartree-Fock theory -- Relativistic effects -- Basis sets -- Second quantization and multiconfigurational wave functions -- Electron correlation -- Multiconfigurational SCF theory -- The RAS State-Interaction method -- The multireference CI method -- Multi-configurational reference perturbation theory -- CASPT2/CASSCF applications.
9780470633465 (cloth)
2016-010465
Quantum chemistry--Textbooks.
541/.28
Multiconfigurational quantum chemistry by Prof. Bj©œrn O. Roos, Roland Lindh, Per ©"ke Malmqvist, Valera Veryazov, Per-Olof Widmark. - xiv, 224 pages illustrations 25 cm
Includes bibliographical references and index.
Mathematical background -- Molecular orbital theory -- Hartree-Fock theory -- Relativistic effects -- Basis sets -- Second quantization and multiconfigurational wave functions -- Electron correlation -- Multiconfigurational SCF theory -- The RAS State-Interaction method -- The multireference CI method -- Multi-configurational reference perturbation theory -- CASPT2/CASSCF applications.
9780470633465 (cloth)
2016-010465
Quantum chemistry--Textbooks.
541/.28