✦ LIBER ✦

Generalization of analytic energy derivatives for configuration interaction wave functions

✍ Scribed by Yoshihiro Osamura; Yukio Yamaguchi; Henry F. Schaefer

Publisher: Springer
Year: 1987
Tongue: English
Weight: 926 KB
Volume: 72
Category: Article
ISSN: 1432-2234
DOI: 10.1007/bf00528133

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Analytic expression of the second deriva

Analytic expression of the second derivatives of electronic energy for full configuration interaction wave functions

✍ Yoshihiro Osamura 📂 Article 📅 1989 🏛 Springer 🌐 English ⚖ 597 KB

Dependence of valency on geometry for co

Dependence of valency on geometry for configuration interaction wave functions

✍ Prabha Siddarth; M. S. Gopinathan 📂 Article 📅 1990 🏛 John Wiley and Sons 🌐 English ⚖ 463 KB

## Abstract Earlier definitions of valencies of atoms, molecules, and molecular orbitals are extended to configuration interaction (CI) wave functions. Using these definitions, valencies both at equilibrium and nonequilibrium geometries of molecules are calculated at the CI level and compared with

Analytic energy second derivatives for g

Analytic energy second derivatives for general correlated wavefunctions, including a solution of the first-order coupled-perturbed configuration-interaction equations

✍ Douglas J. Fox; Yoshihiro Osamura; Mark R. Hoffmann; Jeffrey F. Gaw; George Fitz 📂 Article 📅 1983 🏛 Elsevier Science 🌐 English ⚖ 282 KB

Studies in the configuration interaction

Studies in the configuration interaction method. II. Generating functions and recurrence relations for the number of many-particle configurations

✍ J. Katriel; R. Pauncz; J. J. C. Mulder 📂 Article 📅 1983 🏛 John Wiley and Sons 🌐 English ⚖ 381 KB

Analysis of the convergence of the gener

Analysis of the convergence of the general coupling operator method for one-configuration-type wave functions

✍ Bofill, Josep Maria; Bono, Hugo; Rubio, Jaime 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 166 KB 👁 2 views

We comment on the convergence of the general coupling operator for all types of one-configuration or multiconfigurational wave functions that still preserve the one-configuration structure for the energy expression. The choice on the best arbitrary real and antisymmetric parameters inherent in the c

Simple derivation of the potential energ

Simple derivation of the potential energy gradient for an arbitrary electronic wave function

✍ Trygve Ulf Helgaker 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 English ⚖ 88 KB