𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Direct energy minimisation methods in self-consistent nuclear fields

✍ Scribed by M. di Toro

Publisher
Elsevier Science
Year
1979
Tongue
English
Weight
331 KB
Volume
328
Category
Article
ISSN
0375-9474

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Eigenvalue independent partitioning and
Eigenvalue independent partitioning and direct minimization in self-consistent field theory
✍ J.A.R. Coope; D.W. Sabo πŸ“‚ Article πŸ“… 1977 πŸ› Elsevier Science 🌐 English βš– 351 KB

It is pointed out that the matrk eIements of a partitioning operator, f, introduced previously for constructing effective hamiltonians, provide natural sets of unconstrained and non-redundant variables in which to formulate self-consistent fieield theory. The elements offare complementary to corresp

Pseudopotential method for the direct co
Pseudopotential method for the direct construction of localized orbitals by multiconfiguration self-consistent field theory
✍ Herbert Schlosser πŸ“‚ Article πŸ“… 1976 πŸ› Elsevier Science 🌐 English βš– 534 KB

Thu orbital cquatlons for the direct construction of loc.~lizcd flxcd orbit& by multrconfiguration scIf-consistent field theory (hlCSC1 -FXO) arc trnnsformcd without dpproximJtu\_nl mto pseudopotcntwl form by a two-step process. First t11c utlhlation of ;I p,Mlcular tamely of loc.kation potcntl.d\ i

Self-consistent-field potential energy s
Self-consistent-field potential energy surface in three dimensions for the Cl + H2 β†’ ClH + H chemical reaction
✍ S. Rothenberg; H.F. Schaefer III πŸ“‚ Article πŸ“… 1971 πŸ› Elsevier Science 🌐 English βš– 484 KB

Non-empirical self-consistent-field calculations have been carried out for 38 points on the potential surface for the Cl f H, + ClH + H chemical reaction. A basis set of seven s, five p, and one d functions on ctiorine and three s and one p on each hydrogen atom was used. The least energy path r~ccu