The disadvantages of using Gaussian funcrions (GTOs) in SCF eleerronic su-ucIurc calculations are well known. The difricultics associated with Gaussians arc likely IO be more scvcrc-in relalivistic Dirac-Foek calculations. Relnlivistic eKee~ are impormm Tar core elcewms. whereas GTOs give a poor des
Perturbative relativistic calculations for one-electron systems in a Gaussian basis
โ Scribed by Robert Franke; Werner Kutzelnigg
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 508 KB
- Volume
- 199
- Category
- Article
- ISSN
- 0009-2614
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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
It is demonstrated that the use of a Gaussian charge distribution to represent the nucleus is advantageous in relativistic quantum chemical basis set expansion calculations. It removes the singularity at the origin of the Dirac wavefunction, leading to a more rapid convergence of the ground-state en
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