An efficient second-order MC SCF method for long configuration expansions

Chemical Physics Letters

Volumn 115, Issue 3, 1985, Pages 259-267

  Knowles, Peter J ^a   Werner, Hans Joachim ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 5944242677     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/0009-2614(85)80025-7     Document Type: Article

References (27)

1. MCSCF optimization through combined use of natural orbitals and the brillouin-levy-berthier theorem
2. Guaranteed convergence in ground state multiconfigurational self-consistent field calculations
3. MC SCF optimization using the direct, restricted step, second-order norm-extended optimization method
4. Analytic energy second derivatives for general MCSCF wave functions
5. Gaussian Basis Set for Molecular Wavefunctions Containing Third-Row Atoms