Published August 1, 1970
| public
Journal Article
The incorporation of quadratic convergence into open-shell self-consistent field equations
Abstract
The quadratically convergent approach to solving the correct SCF equations for general open-shell systems (with orthogonal orbitals, i.e., multiconfiguration-SCF or Hartree-Fock) is derived and used to discuss other less complicated approaches. Representative calculations on He ^21[(1s) (2s)] and H_2O 2^1A_1 [(1a_1)^2 (2a_1)^2 (1b_1)^2 (1b^2)_2 (3a_1) (4a_1)] are reported.
Additional Information
© 1970 Published by Elsevier B.V. Received 4 May 1970. Supported in part by a grant (GP-15423) from the National Science Foundation. Arthur Amos Noyes Laboratory of Chemical Physics Contribution No. 4038Additional details
- Eprint ID
- 88076
- Resolver ID
- CaltechAUTHORS:20180720-135500279
- GP-15423
- NSF
- NDEA Fellowship
- Alfred P. Sloan Foundation
- Created
-
2018-07-20Created from EPrint's datestamp field
- Updated
-
2021-11-16Created from EPrint's last_modified field
- Other Numbering System Name
- Arthur Amos Noyes Laboratory of Chemical Physics
- Other Numbering System Identifier
- 4038