๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Integral re-use in the numerical calculation of vibrational frequencies in ab initio SCF programs

โœ Scribed by Ulrike Seebacher; Michael Ramek


Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
230 KB
Volume
17
Category
Article
ISSN
0097-8485

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


Avoiding the use of integral lists in th
โœ Brian J. Duke ๐Ÿ“‚ Article ๐Ÿ“… 1974 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 357 KB

The suggestion is made that the storage of long lists of two-election repulsion integrals in the LCAO SCF MO merhod could be avoided if such integrals were evaluated at each SCF cycle and an initial set of eigcnvectors were available to lead to rapid convergkncc.'Rcsults are presented showing that t

Use of molecular dynamics simulations wi
โœ Rolf Eggenberger; Stefan Gerber; Hanspeter Huber; Debra Searles; Marc Welker ๐Ÿ“‚ Article ๐Ÿ“… 1993 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 757 KB

The deuterium quadrupole coupling constant and asymmetry parameter in heavy water were determined using ab initio SCF calculations. Snapshots from a molecular dynamics simulation were used to give liquid water cluster configurations and the influence of simulation parameters on the quadrupole coupli