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Error cancellation in the molecular dynamics method for total energy calculations

โœ Scribed by Payne, M C

Book ID
125479743
Publisher
Institute of Physics
Year
1989
Tongue
English
Weight
828 KB
Volume
1
Category
Article
ISSN
0953-8984

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๐Ÿ“œ SIMILAR VOLUMES

Systematic errors in the total energy of
Systematic errors in the total energy of molecular wave functions calculated within the PRDDO approximations
โœ Linda Throckmorton; Dennis S. Marynick ๐Ÿ“‚ Article ๐Ÿ“… 1985 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 386 KB

We compare calculated total energies for 150 open-chain molecules using ab initio methodology and the PRDDO approximations. The bulk of the errors implicit in the PRDDO approximations are apparently of a one-center nature, i.e., they are due to the number and type of atoms in the molecule, and not t