The present work proposes a consistent combination of two recently reported computational schemes, namely a size-consistent selected CI and a non-divergent second-order perturbation evaluation. The method treats large doubles (and any set of higher excited determinants) in a variational manner and t
Self-consistent perturbation thèory
✍ Scribed by R. McWeeny
- Publisher
- Elsevier Science
- Year
- 1968
- Tongue
- English
- Weight
- 202 KB
- Volume
- 1
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
The relationship of different formulations of SCF perturbation theory is clarified. and the closed-she11 theory is extended to the open-sheil case.
📜 SIMILAR VOLUMES
## 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
The rmg proton-proton couplmg constants of thlophene and 14 monosubstltuted derrvatwes have been calculated usmg the perturbed SCF INDO method The results reproduce satlsfactorlly signs, magmtudes and some trends of the experunental values, but the mternal order of long-range constants In the 3-subs
## Abstract Self‐consistent perturbation calculations of 70 ^1^__J__(CC) values are reported within the INDO framework. A least‐squares agreement between the calculated and observed couplings, for a variety of bond multiplicities, provides values of 13.503 au^−6^ and 5.072 au^−6^ for (__S__~C~^2^(O
A recently developed perturbation theory for solving self-consistent field equations is applied to the hydrogen atom in a strong magnetic field. This system has been extensively studied using other methods and is therefore a good test case for the new method. The perturbation theory yields summable