𝔖 Bobbio Scriptorium
✦   LIBER   ✦

The generator coordinate method in the unrestricted Hartree-Fock formalism

✍ Scribed by W. F. D. Angelotti; R. L. A. Haiduke; M. Trsic

Publisher
John Wiley and Sons
Year
2011
Tongue
English
Weight
289 KB
Volume
112
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

The generator coordinate method was implemented in the unrestricted Hartree‐Fock formalism. Weight functions were built from Gaussian generator functions for 1s, 2s, and 2p orbitals of carbon and oxygen atoms. These weight functions show a similar behavior to those found in the generator coordinate restricted Hartree‐Fock method, i.e., they are smooth, continuous, and tend to zero in the limits of integration. Moreover, the weight functions obtained are different for spin‐up and spin‐down electrons what is a result from spin polarization. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012

📜 SIMILAR VOLUMES

The generator coordinate Hartree—Fock me
The generator coordinate Hartree—Fock method for molecular systems. Near Hartree—Fock limit calculations for N2, CO and BF
✍ H.F.M. da Costa; A.M. Simas; V.H. Smith Jr.; M. Trsic 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 260 KB

Generator coordinate Hartree-Fock calculations were performed for the fourteen-electron diatomic molecules Nz, CO and BF. The ground state HF energy and multipole electric moments were calculated. The Grifftn-Wheeler HF equations were solved by discretization with the aid of the HONDO program. The G

The Hartree-Fock and Generator Coordinat
The Hartree-Fock and Generator Coordinate Methods in field theory. The polaron problem
✍ João da Providencia; Maria da Conceição Ruivo; Célia A de Sousa 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 369 KB

Well known results of the strong coupling theory of the polaron are derived by simple variational methods (The Hartree-Fock and the Generator Coordinate Methods) based on coherent-state-wave-functions describing the electron surrounded by a phonon cloud.

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