An ab initio self-consistent-field (scF) algorithm taking into account all the features of the one-dimensional translational periodicity and the helical symmetry is presented. This algorithm includes the long-range correction to the Coulomb potential and is designed to calculate the band structure o
Ab initio calculation of molecular structure by expansion of the electron density
β Scribed by David J. Wales
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 700 KB
- Volume
- 217
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
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
The structure of the dithionite ion, S2 O:-, is examined using quantum chemical calculations. These studies strongly suggest that only the C2,, (trans) isomer is stable in solution. The CZv (cis) form reported in NazSZ0,.2Hz0 is stabilized by crystal forces. The calculated vibrational spectrum of th
An ab initio LCAO MO XT: calculation h;ls been cxricd out on hypofluorous acid (fiOFt in order ta sttidy the electronic structure. geometry 2nd other one-electron properties of this mofecuic. The minimum energy geometry vas found t0 be ROF = i.450 A, ROH = 1.080 P\, and 8 = 100.8", which is in food