Direct minimization in mc scf theory. the quasi-newton method

Chemical Physics Letters

Volumn 83, Issue 2, 1981, Pages 362-368

  Eade, Richard H A ^a   Robb, Michael A ^a  

^a KING'S COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000660917     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/0009-2614(81)85480-2     Document Type: Article

References (14)

1. Direct minimization methods in quantum chemistry
2. Quantum Chemistry - The State of the Art
3. Convergency studies of second and approximate second order multiconfigurational Hartree−Fock procedures
4. Computational experience with quadratically convergent minimisation methods
5. A new approach to variable metric algorithms
6. Application of unitary group methods to configuration interaction calculations
7. Theoretical studies of the ozone molecule. I. Ab initio MCSCF/CI potential energy surfaces for the X 1A1 and a 2B2 states
8. Geometries and energies of the excited states of O3 from ab initio potential energy surfaces