Multiconfigurational quantum chemistry by Prof. Bj©œrn O. Roos, Roland Lindh, Per ©"ke Malmqvist, Valera Veryazov, Per-Olof Widmark.

By: Contributor(s): Material type: TextTextPublisher: Hoboken, New Jersey Wiley 2016Description: xiv, 224 pages illustrations 25 cmContent type:
  • text
Media type:
  • unmediated
Carrier type:
  • volume
ISBN:
  • 9780470633465 (cloth)
Subject(s): Additional physical formats: Online version:: Multiconfigurational quantum chemistry
Contents:
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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Holdings
Item type Current library Collection Call number Status Date due Barcode
Nevypožičateľné Knižnica chemickej fyziky (XIII) Zahraničná kúpa schkA2019/102382 Not for loan schkA2019/102382

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.

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