Published May 1984
| Version v1
Journal article
Reduced local energy for atomic Hartree-Fock wavefunctions
- 1. Wisconsin Univ., Eau-Claire (USA). Dept. of Chemistry
Description
The reduced local energy (diagonal elements of the reduced local energy 1-matrix) is defined in position space for an N electron system (N>=2) by Esub(L)(r1). An analogous definition holds in the Hartree-Fock approximation. The program evaluates Esub(L)sup(HF)(r1), the Hartree-Fock reduced local energy, for atomic systems. (orig./HSI)
Additional details
Publishing Information
- Journal Title
- Comput. Phys. Commun.
- Journal Volume
- 32
- Journal Issue
- 2
- Series
- CODEN: CPHCB.;Comput. Phys. Commun.
- Journal Page Range
- 215-224
- ISSN
- 0010-4655
INIS
- Country of Publication
- Netherlands
- Country of Input or Organization
- Netherlands
- INIS RN
- 15070788
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Resource subtype / Literary indicator
- Computer Program Description
- Descriptors DEI
- ACCURACY; ATOMS; ELECTRONIC STRUCTURE; FORTRAN; HARTREE-FOCK METHOD; LOCALITY; MATRIX ELEMENTS; QUADRATURES; R CODES; SLATER METHOD; WAVE FUNCTIONS
- Descriptors DEC
- COMPUTER CODES; FUNCTIONS; PROGRAMMING LANGUAGES
Optional Information
- Notes
- Honeywell DPS 8/20; FORTRAN 77.