CEPA-type size consistency corrections for MRSDCI calculations, MRCEPA
Abstract
A new size consistent extension to the multireference CI (Configuration Integration) method is described. The method termed Multi Reference Coupled Electron Pair Approximation (MRCEPA), is akin to a multireference CEPA (0) approach, though nonlinear terms do receive separate attention. The performance of the approach is shown in some model systems as well as in an application to calculation of ground and excited pi(pi ) states of ethylene.
- Publication:
-
In its Novel Approaches to the Calculation of the Electronic Structure and Dynamics of Excited States: Application to Trans-Di-Imide and Ethylene p 59-81 (SEE N92-12628 03-72
- Pub Date:
- 1991
- Bibcode:
- 1991nace.rept...59R
- Keywords:
-
- Approximation;
- Electronic Spectra;
- Ethylene;
- Molecular Structure;
- Theorems;
- Wave Functions;
- Computation;
- Mathematical Models;
- Molecular Spectra;
- Atomic and Molecular Physics