𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A New Technique for the Evaluation of Densities of States in ab initio Calculations of Periodic Systems

✍ Scribed by Giuliana Angonoa; R. Dovesi; C. Pisani; Carla Roetti


Publisher
John Wiley and Sons
Year
1984
Tongue
English
Weight
680 KB
Volume
122
Category
Article
ISSN
0370-1972

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Evaluation of the electron momentum dens
✍ Alessandro Erba; Cesare Pisani πŸ“‚ Article πŸ“… 2012 πŸ› John Wiley and Sons 🌐 English βš– 417 KB πŸ‘ 1 views

## Abstract Alternative techniques are presented for the evaluation of the electron momentum density (EMD) of crystalline systems from __ab initio__ linear combination of atomic‐orbitals calculations performed in the frame of one‐electron self‐consistent‐field Hamiltonians. Their respective merits

On the calculation of ab initio quantum
✍ Jordi Mestres; Miquel SolΓ ; Miquel Duran; Ramon CarbΓ³ πŸ“‚ Article πŸ“… 1994 πŸ› John Wiley and Sons 🌐 English βš– 702 KB

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

A new SCF procedure and its applications
✍ I. H. Hillier; V. R. Saunders πŸ“‚ Article πŸ“… 1970 πŸ› John Wiley and Sons 🌐 English βš– 675 KB

## Abstract __Ab initio__ calculations using a small Gaussian basis set, including 3__d__ orbitals on the sulphur atom, have been performed on the fluorosulphate radical and the related ions SO~3~F^+^ and SO~3~F^βˆ’^. A new SCF procedure is described and applied to the open shell cases discussed here

Comparison of conformer distributions in
✍ Frank H. Allen; Stephanie E. Harris; Robin Taylor πŸ“‚ Article πŸ“… 1996 πŸ› Springer Netherlands 🌐 English βš– 547 KB

The conformational preferences of 12 molecular substructures in the crystalline state have been determined and compared with those predicted for relevant model compounds by ab initio molecular orbital calculations. Least-squares regression shows that there is a statistically significant correlation