𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Coupled multiconfiguration self-consistent field (MC SCF) perturbation theory

✍ Scribed by Michał Jaszuński; Andrzej J. Sadlej

Publisher
Springer
Year
1975
Tongue
English
Weight
916 KB
Volume
40
Category
Article
ISSN
1432-2234

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

A general multiconfiguration paired exci
A general multiconfiguration paired excitation self-consistent field theory (MC PE SCF)
✍ Ramón Carbó; Juan A. Hernández 📂 Article 📅 1977 🏛 Elsevier Science 🌐 English ⚖ 583 KB

A multiconfigurational paired excitation SCF (hK PE SCF) framework is described, in an attempt to generalize VeiIIrrrd and Clementl's MC SCF theory. It is shown that a MC PE wavefunction can give a set of diagonal Fock operators entering the variational Euler equations and, as a consequence, a recen

Analytic techniques for the coupled mult
Analytic techniques for the coupled multiconfiguration SCF perturbation theory
✍ Michal Jaszuński; Andrzej J. Sadlej 📂 Article 📅 1977 🏛 John Wiley and Sons 🌐 English ⚖ 703 KB

## Abstract The perturbation theory based on the paired excitation multiconfiguration self‐consistent field approach of Clementi and Veillard is considered. The coupled first‐order perturbed orbital equations are analysed and an appropriate computational scheme for their solution is discussed. The

Quasi-degenerate perturbation theory wit
Quasi-degenerate perturbation theory with general multiconfiguration self-consistent field reference functions
✍ Haruyuki Nakano; Ryuma Uchiyama; Kimihiko Hirao 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 158 KB

## Abstract The quasi‐degenerate perturbation theory (QDPT) with complete active space (CAS) self‐consistent field (SCF) reference functions is extended to the general multiconfiguration (MC) SCF references functions case. A computational scheme that utilizes both diagrammatic and sum‐over‐states a

Generalized-molecular-orbital theory: Si
Generalized-molecular-orbital theory: Simple multiconfiguration self-consistent-field method
✍ Michael B. Hall 📂 Article 📅 1978 🏛 John Wiley and Sons 🌐 English ⚖ 436 KB

## Abstract Even after completing a multiconfiguration self‐consistent‐field (MCSCF) calculation, one must often include additional configuration interaction (CI) to obtain quantitative or semiquantitative results. There is some question of whether the prior MCSCF calculation is worthwhile, if addi

Spin-Free quantum chemistry. XXII. Multi
Spin-Free quantum chemistry. XXII. Multiconfiguration self-consistent field theory
✍ F. A. Matsen; C. J. Nelin 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 561 KB

## Abstract Second order MCSCF theory is presented in a unitary group formulation for any multiplicity without spin projection. Its reduction to lower order theory is discussed, as well as its extension through the use of effective Hamiltonians.