Modeling intermolecular exchange integrals between nonorthogonal molecular orbitals
β Scribed by Jensen, Jan H.
- Book ID
- 121309792
- Publisher
- American Institute of Physics
- Year
- 1996
- Tongue
- English
- Weight
- 354 KB
- Volume
- 104
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.471485
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π SIMILAR VOLUMES
## Abstract Slater orbital __r__~12~^β1^ integrals are calculated with a numerical Fourierβtransform method based on a formulation first given by Bonham, Peacher and Cox. Spherical wave expansions are introduced that decouple the Feynman integrations for the charge distribution Fourier transforms.
## Abstract The __ab initio__ fragment molecular orbital (FMO) calculations were performed for the cAMP receptor protein (CRP) complexed with a cAMP and DNA duplex to elucidate their sequenceβspecific binding and the stability of the DNA duplex, as determined by analysis of their interβ and intramo