Multiconfigurational quantum chemistry /
Bjorn O. Roos, Roland Lindh, Per Åke Malmqvist, Valera Veryazov, Per-Olof Widmark.
Bok Engelsk 2016 Björn O. Roos
| Medvirkende | |
|---|---|
| Omfang | pages cm
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| Opplysninger | 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.
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| Emner | |
| Dewey | |
| ISBN | 9780470633465
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