✦ LIBER ✦

Direct determination of localized SCF orbitals

✍ Scribed by J.P. Daudey

Publisher: Elsevier Science
Year: 1974
Tongue: English
Weight: 446 KB
Volume: 24
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(74)80185-5

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Direct determination of pseudonatural or

Direct determination of pseudonatural orbitals

✍ Pancracio Palting 📂 Article 📅 1973 🏛 John Wiley and Sons 🌐 English ⚖ 294 KB

## Abstract It is shown how to obtain pseudonatural orbitals directly from the equations of motion. A sample calculation on the ground state of the Be atom is given.

Direct determination of pair natural orb

Direct determination of pair natural orbitals

✍ Reinhart Ahlrichs; Frank Driessler 📂 Article 📅 1975 🏛 Springer 🌐 English ⚖ 623 KB

Delocalization corrections to the strict

Delocalization corrections to the strictly localized molecular orbitals: A linearized SCF approximation

✍ Péter R. Surján; István Mayer 📂 Article 📅 1981 🏛 Springer 🌐 English ⚖ 212 KB

Use of localized orbitals to circumvent

Use of localized orbitals to circumvent convergence difficulties in lcao-mo-scf calculations

✍ J. H. Letcher; I. Absar; J. R. Van Wazer 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 83 KB

Perturbation improvement of SCF orbitals

✍ Andrzej J. Sadlej 📂 Article 📅 1973 🏛 Elsevier Science 🌐 English ⚖ 270 KB

A simple method for the perturbat~oR impro~~ement of SCF orbitais, based on the appropriate variation principle, is described. The method allows for the optimal extension of the ori.@nti basis set without re-optimization of all the orbital exponents and guarantees the best lowering of the total ener

An intrinsic localization procedure for

An intrinsic localization procedure for active CAS SCF orbitals

✍ Joseph J.W. McDouall; Michael A. Robb 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 514 KB