## Abstract A new method is presented for the variational calculation of a set of vectors under the condition that the metric of the vectors remains unchanged through the process of variation. Application of this method to typical measures (energy, overlap, distance, etc.) in quantum chemistry give
General variation method for the relativistic calculations of atoms and molecules
โ Scribed by Takashi Kagawa
- Publisher
- John Wiley and Sons
- Year
- 1983
- Tongue
- English
- Weight
- 331 KB
- Volume
- 23
- Category
- Article
- ISSN
- 0020-7608
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๐ SIMILAR VOLUMES
A universal Gaussian basis set is developed for ab initio relativistic Dirac-Fock calculations on atoms and molecules. The results of the matrix Dirac-Fock-Coulomb and Dirac-Fock-Breit self-consistent field calculations using the universal Gaussian basis set are presented for the atoms, He (Z=2) thr
The pairs of radial functions P i and Q i , which are part of the four-component single-particle spinors in the relativistic description of the electronic structure of bound states of atoms, are usually determined as solutions of eigenvalue problems. The latter constitute two-point boundary value pr