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Modified atomic orbitals including environmental effects

✍ Scribed by Shinichi Katsuki

Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
444 KB
Volume
127
Category
Article
ISSN
0009-2614

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✦ Synopsis

A new, simple and practical procedure is proposed for obtaining modified atomic orbitals which constitute a basis set for molecular orbitals. The modified atomic orbitals are a type of radially polarized orbital of a minimal basis set under the influence of the surrounding atoms. The influence is incorporated through the use of the environment potential. Results of calculations using linear combinations of the modified atomic orbitals are shown to be better than those obtained by the linear combinations of atomic orbitals of free atoms.

πŸ“œ SIMILAR VOLUMES

Transferability of modified atomic orbit
Transferability of modified atomic orbitals
✍ Shinichi Katsuki πŸ“‚ Article πŸ“… 1986 πŸ› Elsevier Science 🌐 English βš– 319 KB

The modified atomic orbital basis set determined for molecular orbital calculations on a given molecule is shown to be transferable to other molecules. This transferability is examined using the modified atomic orbital basis set determined for the carbon atom in methane for calculations on ethane, p

Molecular integrals over the gauge-inclu
Molecular integrals over the gauge-including atomic orbitals. II. The Breit–Pauli interaction
✍ Kazuhiro Ishida πŸ“‚ Article πŸ“… 2003 πŸ› John Wiley and Sons 🌐 English βš– 224 KB

## Abstract Each accompanying coordinate expansion (ACE) formula is derived for each of the orbit–orbit interaction, the spin–orbit coupling, the spin–spin coupling, and the contact interaction integrals over the gauge‐including atomic orbitals (GIAOs) by the use of the solid harmonic gradient (SHG

Calculation of NMR chemical shifts at se
Calculation of NMR chemical shifts at second-order many-body perturbation theory using gauge-including atomic orbitals
✍ JΓΌrgen Gauss πŸ“‚ Article πŸ“… 1992 πŸ› Elsevier Science 🌐 English βš– 518 KB

Formulas for calculating NMR chemical shifts at second-order many-body perturbation theory using the gauge-including atomic orbital method are presented and their implementation is discussed. The method is applied to study correlation effects on calculated ~70 chemical shifts,