Published 1975
| Version v1
Journal article
Direct optimization of nonlinear parameters
Description
Nonlinear parameters in orbitals are optimized by a search for a minimum on the total energy versus parameter surface. In a nonorthogonal CI these parameters are independent. The partial derivatives of the energy are then evaluated analytically and used in a simultaneous variation of all parameters in the direction of steepest descent. Some results for atomic wave functions with real s and p STOS are presented
Additional details
Publishing Information
- Journal Title
- Int. J. Quant. Chem., Symp.
- Journal Issue
- no.9
- Series
- Int. J. Quant. Chem., Symp.
Conference
- Title
- Proceedings of the international symposium on atomic, molecular, and solid-state theory and quantum statistics.
- Dates
- 19 Jan 1975.
- Place
- Sanibel Island, FL, USA.
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 7249691
- Subject category
- S71: CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; S74: ATOMIC AND MOLECULAR PHYSICS;
- Resource subtype / Literary indicator
- Conference
- Descriptors DEI
- ATOMIC MODELS; COMPUTER CALCULATIONS; CONFIGURATION INTERACTION; NONLINEAR PROBLEMS; WAVE FUNCTIONS
- Descriptors DEC
- FUNCTIONS; MATHEMATICAL MODELS