𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Dynamical basis generation and structure of the Hartree-Fock approximation

✍ Scribed by Bozzolo, G. ;Vary, J. P. ;Canosa, N. ;N��ez, J. ;Piastino, A.

Book ID
105185508
Publisher
Springer
Year
1985
Tongue
English
Weight
423 KB
Volume
321
Category
Article
ISSN
1434-601X

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

The electronic structures of biradicals
The electronic structures of biradicals in the unrestricted Hartree-Fock approximation
✍ Kizashi Yamaguchi 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 523 KB

The electronic structures of bi.rsdica!s are investigated by the unrestricted h'~trec-Fock (UHF) method and explained in terms of spin density wave (SDW) orbitals. The blrodiclii characters arc calculated by the USC of the occupation numbers of ?hl: natural orbit& in the SDW configuration. The resul

Simulated annealing, classical molecule
Simulated annealing, classical molecule dynamics and the Hartree—Fock method: the NDDO approximation
✍ Martin J. Field 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 528 KB

A, method for performing molecular dynamics simulations and simulated-annealing calculations with Hartree-Fock wavefunctions is presented in which the variational parameters defining the wavefunction, as well as the Cartesian coordinates that define the positions of the atoms, are treated as dynamic