𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A note on the anatomy of the hartree-fock procedure

✍ Scribed by S.C.K. Nair; S.P. Pandya

Publisher
Elsevier Science
Year
1972
Tongue
English
Weight
575 KB
Volume
181
Category
Article
ISSN
0375-9474

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

A note on density matrix extrapolation a
A note on density matrix extrapolation and multiple solutions of the unrestricted Hartree–Fock equations
✍ P. G. Mezey; O. P. Strausz; R. K. Gosavi 📂 Article 📅 1980 🏛 John Wiley and Sons 🌐 English ⚖ 266 KB

## Abstract Unrestricted Hartree–Fock (UHF) SCF–MO calculations on the doublet reaction surface for the addition of methylidyne (CH) to ethylene (C~2~H~4~) using the standard extrapolation techniques of the GAUSSIAN 70 program show erratic behavior. On the other hand, the potential energy surface c

On the accuracy of hartree-fock wave-fun
On the accuracy of hartree-fock wave-functions
✍ D.J. Newman; M.M. Curtis 📂 Article 📅 1969 🏛 Elsevier Science 🌐 English ⚖ 289 KB

is shown. by comparison with experiment, that the use of explicit angular momentum coupling in Hartree-Fock solutions for rare-earth ions can lead to inaccurate 4f radial wave-functions beCaUSe of the neglect of intershell correlation effects.

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