Title of program: RPA TWO ELECTRON EIGENFUNCTION rect to at least first order in correlation [3]. The eigenfunctions of two electron systems satisfy a pair of second order Catalogue number: AAJD eigenvalue differential equations coupled by an integral term. These eigenfunctions, characterized by a p
Calculation of molecular polarizabilities for large systems within the random phase approximation
β Scribed by William A. Parkinson; Michael C. Zerner
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- English
- Weight
- 508 KB
- Volume
- 139
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
The possibility of decreasing the number of molecular integrals to be calculated by using the same basis of high symmetry for all molecules is disked.
The method of approximation of the frozen molecular fragment (FMF) we derived has been applied to calculations of proton affinities. Results are in good agreement with experimental data and extended basis set calculations.
## Abstract Starting from the bond polarization theory (BPT), a new semiempirical method for the calculation of net atomic charges is developed. The bond polarization theory establishes a linear dependence of atomic charges from the bond polarization energy. This energy is calculated from the hybri
A set of procedures for rapid calculation of quantum molecular similarities from a& initio wave functions is discussed. In all cases a density fitting is carried out to eliminate the need of calculating costly four-centered integrals. It is proved that this methodology can be applied to large system