Simple derivation of the potential energy gradient for an arbitrary electronic wave function
β Scribed by Trygve Ulf Helgaker
- Publisher
- John Wiley and Sons
- Year
- 1982
- Tongue
- English
- Weight
- 88 KB
- Volume
- 21
- Category
- Article
- ISSN
- 0020-7608
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π SIMILAR VOLUMES
The constrained Hartree-Fock method using experimental X-ray diffraction data is extended and applied to the case of noncentrosymmetric molecular crystals. A new way to estimate the errors in derived properties as a derivative with respect to added Gaussian noise is also described. Three molecular c
We have used the MOR BID Hamiltonian and computer program (P. Jensen, J. Mol. Spectrosc. 128, 478-501. 1988; J. Chem. Soc. Faraday Trans. 2 84, 1315-1340. 1988; in "Methods in Computational Molecular Physics" (S. Wilson and G. H. F. Diercksen, Eds.), Plenum, New York, 1992 ) to refine the potential