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Practical improvements for the calculation of intermolecular energies

✍ Scribed by M.J. Huron; P. Claverie

Publisher
Elsevier Science
Year
1971
Tongue
English
Weight
124 KB
Volume
11
Category
Article
ISSN
0009-2614

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πŸ“œ SIMILAR VOLUMES

Practical improvements for the calculati
Practical improvements for the calculation of intermolecular energies
✍ Marie-Jose Huron; Pierre Claverie πŸ“‚ Article πŸ“… 1969 πŸ› Elsevier Science 🌐 English βš– 536 KB

Practical improvements for the semi-empirical calculation of long-range and short-range energies between two arbitrary molecules are given. Interaction energies between molecules or' organic solvents are calculated and compared with experimental vaporization energies.

Gaussian multipoles in practice: Electro
Gaussian multipoles in practice: Electrostatic energies for intermolecular potentials
✍ Richard J. Wheatley; John B. O. Mitchell πŸ“‚ Article πŸ“… 1994 πŸ› John Wiley and Sons 🌐 English βš– 974 KB

## Abstract A method is presented for calculating the total electrostatic interaction energies between molecules from __ab initio__ monomer wave functions. This approach differs from existing methods, such as Stone's distributed multipole analysis (DMA), in including the short‐range penetration ene

Guidelines for development of basis sets
Guidelines for development of basis sets for the first-order intermolecular interaction energy calculations
✍ W. A. Sokalski; P. C. Hariharan; Joyce J. Kaufman πŸ“‚ Article πŸ“… 1983 πŸ› John Wiley and Sons 🌐 English βš– 701 KB

General guidelines for development of small but efficient basis sets for intermolecular interaction calculations have been proposed and tested for simple model systems. It has been demonstrated that the use of overlap matched atomic orbitals (OMAO) leads to significant improvement in the first-order

An improved SCPF scheme for polarization
An improved SCPF scheme for polarization energy calculations
✍ Grzegorz Mazur πŸ“‚ Article πŸ“… 2008 πŸ› John Wiley and Sons 🌐 English βš– 85 KB

## Abstract Convergence of the Self‐Consistent Polarization Field (SCPF) method of polarization energy calculations for organic molecular materials is analysed. Use of the Conjugate Gradients method for solving the SCPF equations is proposed. Efficiency of both the original and the newly proposed a