𝔖 Bobbio Scriptorium
✦   LIBER   ✦

All-electron relativistic self-consistent-field calculations for CO and CO+

✍ Scribed by K.K. Baeck; Myung Suk Lee; Yoon Sup Lee

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
519 KB
Volume
198
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Basis set selections for relativistic se
Basis set selections for relativistic self-consistent field calculations
✍ Yoon Sup Lee; Kyoung Koo Baeck; A. D. McLean πŸ“‚ Article πŸ“… 1989 πŸ› John Wiley and Sons 🌐 English βš– 557 KB

Practical methods of generating reliable and economic basis sets for relativistic self-consistent fields (RSCF) calculations are developed. Large component basis sets are generated from constrained optimizations of exponents in the nonrelativistic atomic calculations for light atoms, For heavy atoms

All-electron relativistic SCF calculatio
All-electron relativistic SCF calculations for B and CH
✍ Kyoung Koo Baeck; Yoon Sup Lee πŸ“‚ Article πŸ“… 1988 πŸ› Elsevier Science 🌐 English βš– 550 KB

An all-electron relativistic self-consistent-field (RSCF) method for open-shell systems is developed. It is a straightforward extension of our previous RSCF calculation method for closed-shell systems and is a relativistic analog of the restricted HartreeFock method. The formalism is described for c

Pre-processing two-electron integrals fo
Pre-processing two-electron integrals for efficient utilization in many-electron self-consistent field calculations
✍ Richard C. Raffenetti πŸ“‚ Article πŸ“… 1973 πŸ› Elsevier Science 🌐 English βš– 382 KB

A procedure for pre-processing 3 random list of two-electron integrals is descrikd. Construction of Fock-matrices with the resulting PR-file is shown to be three times faster than use of n file containing the random two-eIection integrals, indices, and a branching code. An important rate-determinin