✦ LIBER ✦

Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedure

✍ Scribed by E.J. Baerends; D.E. Ellis; P. Ros

Publisher: Elsevier Science
Year: 1973
Tongue: English
Weight: 903 KB
Volume: 2
Category: Article
ISSN: 0301-0104
DOI: 10.1016/0301-0104(73)80059-x

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Hartree Fock Slater self consistent fiel

Hartree Fock Slater self consistent field calculations

✍ J.P. Desclaux 📂 Article 📅 1970 🏛 Elsevier Science 🌐 English ⚖ 521 KB

Self-consistent molecular Hartree—Fock—S

Self-consistent molecular Hartree—Fock—Slater calculations II. The effect of exchange scaling in some small molecules

✍ E.J. Baerends; P. Ros 📂 Article 📅 1973 🏛 Elsevier Science 🌐 English ⚖ 620 KB

Approximate self-consistent-field Hartre

Approximate self-consistent-field Hartree—Fock—Slater calculations of the ionization energies for Ni(CO)4

✍ Bong-Il Kim; Hirohiko Adachi; Shosuke Imoto 📂 Article 📅 1977 🏛 Elsevier Science 🌐 English ⚖ 442 KB

Self-consistent molecular Hartree-Fock-S

Self-consistent molecular Hartree-Fock-Slater calculations: III. The influence of non-spherical contributions to the electron density and potentials

✍ E.J. Baerends; P. Ros 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 597 KB

Self-consistent molecular hartree—fock—s

Self-consistent molecular hartree—fock—slater calculations. IV. On electron densities, spectroscopic constants and proton affinities of some small molecules

✍ W. Heijser; A.Th. Van Kessel; E.J. Baerends 📂 Article 📅 1976 🏛 Elsevier Science 🌐 English ⚖ 705 KB

Restricted Hartree–Fock approximation. I

Restricted Hartree–Fock approximation. II. Computational aspects of the direct minimization procedure

✍ J. ÁNdez Fern Rico; M. Paniagua; J. I. ÁNdez Fern Alonso; P. Fantucci 📂 Article 📅 1983 🏛 John Wiley and Sons 🌐 English ⚖ 624 KB

## Abstract A RHF energy minimization procedure based on the treatment outlined in Part I of this series of articles is presented. Test calculations performed on several closed‐ and open‐shell systems show that the present procedure is definitely superior to the conventional SCF methods. In particu