Multiconfigurational quantum chemistry

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Main Authors: Roos, Bj©œrn O. (Author), Lindh, Roland 1958- (Author), Malmqvist, Per ©"ke, 1963- (Author), Veryazov, Valera 1963- (Author), Widmark, Per-Olof 1956- (Author)
Format: Book
Language:English
Published: Hoboken, New Jersey Wiley 2016.
Subjects:
Quantum chemistry > Textbooks.
Online Access:View in OPAC
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Table of 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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