By using a general linear transformation of Dunning's contracted basis set, the contraction length can be reduced even more than noted in the Comment by Hashimoto et al. With GAUSSIAN 94, this results in a considerable savings in computer time. If one is willing to neglect small coefficients, even g
Comment on Anderson's comment and on the correlation theorem
β Scribed by V.L Bonch-Bruevich
- Publisher
- Elsevier Science
- Year
- 1971
- Tongue
- English
- Weight
- 165 KB
- Volume
- 35
- Category
- Article
- ISSN
- 0375-9601
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
A critical analysis of the nucleation theorem in its different formulations is presented. A new formulation of the nucleation theorem, mathematically widely equivalent to the form given by Oxtoby and Kashchiev in 1994, is developed. This formulation is, however, more easily applicable to the interpr
The contraction in Dunning's correlation-consistent basis sets follows the original Raffenetti approach that uses (a) occupied SCF orbitals plus (b) uncontracted primitives. Without any loss of energy, (b) can be excluded from (a), leading to substantial savings of CPU times for integral-limited com