𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Dirac-Hartree-Fock theory and computational procedure for molecules

✍ Scribed by Sambhu N. Datta; Carl S. Ewig


Publisher
Elsevier Science
Year
1982
Tongue
English
Weight
255 KB
Volume
85
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Restricted Hartree–Fock approximation. I
✍ 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

Relativistic Dirac–Fock calculations for
✍ L. Pisani; E. Clementi 📂 Article 📅 1994 🏛 John Wiley and Sons 🌐 English ⚖ 663 KB

A new code has been written to perform relativistic Dirac-Fock self-consistent field (SCF) calculations on closed-shell molecules of any symmetry. The choice of the basis set allows us to work at different levels of approximation depending on the precision required. Calculations on the H2Po molecule

Hartree-fock transition theory and multi
✍ C.A. Nicolaides 📂 Article 📅 1983 🏛 Elsevier Science 🌐 English ⚖ 641 KB

W&ieIectron tnnsitions cau be induced via electron correlation. However, in many cases, such transItIons can atso be understood in terms of orbitaI relaxation and their probabiIity can be estimated from theAWe&on Hartree-Fock theory of transitions. Thus, even when complex aIgorIthms, like the RPA, f

Second-order Møller-Plesset perturbation
✍ Kenneth G. Dyall 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 552 KB

Moller-Plesset perturbation theory is developed to second order for a selection of Kramers-restricted Dirac-Hartree-Fock closed-and open-shell reference wavefunctions. The open-shell wavefunctions considered are limited to those with no more than two electrons in open shells, but include the case of