Polymol: A general program for the calculation of ground-state wave functions
β Scribed by Jean-Marie Andre
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 50 KB
- Volume
- 35
- Category
- Article
- ISSN
- 0010-4655
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π SIMILAR VOLUMES
The general formulation of a technically advantageous method to find the ground state solution of the Schr6dinger equation in configuration space for systems with a number of particles A greater than 4 is presented. The wave function is expanded in pair-correlated hyperspherical harmonics beyond the
The Ii; ground state energy is calculated over the range of internuclear separation from R = 0.2 ZLLI to R = 8 .Q au, using a T,apIace transform-type wave function. he type functions with the weighting function f(~,p, (u) =&+9) 7 2 integral transform is made on Staterexp (-$NY/~). The electronic ene
## Abstract A large configurationβinteraction calculation has been performed to determine the wave function, energy, and molecular properties of CO. The most important configurations were used to obtain the natural geminals and their occupation numbers. A pairβenergy approach to the correlation ene
## Title of version: SYMMET version 2 Nature of physical problem The group theory is used for the classification of the electron Catalogue number: ABRA states of molecules and the transformation of the matrix eigenvalue problem to a quasidiagonal form. If the p-basis on Program obtainable from: CP