The aqueous solvation free energies of ionized molecules were computed using a coupled quantum mechanical and molecular mechanical ลฝ . QMrMM model based on the AM1, MNDO, and PM3 semiempirical molecular orbital methods for the solute molecule and the TIP3P molecular mechanics model for liquid water.
On the application of extended precision arithmetic to quantum mechanical calculations
โ Scribed by Yu. P. Kravchenko; M. A. Liberman
- Publisher
- John Wiley and Sons
- Year
- 1997
- Tongue
- English
- Weight
- 195 KB
- Volume
- 62
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
โฆ Synopsis
The computer arithmetic of extended precision has been successfully applied to the problem of a hydrogen atom in an external magnetic field. The solution of the problem was obtained in the analytical form as a double series in nonseparable coordinates. Quantitative results were obtained by direct numerical summation of the series using software-emulated arithmetic of extended precision. Technical aspects of the numerical technique and its possible applications to other practical problems are discussed.
๐ SIMILAR VOLUMES
The suitability for calculating accurately electron affinities positive or . ลฝ. negative of the QCISD T , of the B3LYP density functional, and of similar methods is examined critically, using as examples the B y 3 P, 1 D, and Be y 2 P states discussed w ลฝ .x recently by Bauschlicher Int. J. Quantum