Symbolic calculation is applied to the evaluation of molecular integrals over Slater orbitals (STOs). A recurrence scheme is developed for some new auxiliary functions that facilitate this work. Closed expressions are developed independently for use in spot checks. A table of formulas for the indivi
✦ LIBER ✦
Calculation of the G(a) auxiliary function in Gaussian orbit–orbit integrals
✍ Scribed by B. W. N. Lo; Y. A. Ang
- Publisher
- John Wiley and Sons
- Year
- 1976
- Tongue
- English
- Weight
- 102 KB
- Volume
- 10
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Symbolic calculation of auxiliary functi
✍
Michael P. Barnett
📂
Article
📅
2000
🏛
John Wiley and Sons
🌐
English
⚖ 211 KB
👁 1 views
Gaussian molecular orbital calculations
✍
L.J. Massa; S. Ehrenson; M. Wolfsberg; C.A. Frishberg
📂
Article
📅
1971
🏛
Elsevier Science
🌐
English
⚖ 284 KB
Calculation of quantum-chemical intermol
✍
R. N. Musin; P. V. Schastnev
📂
Article
📅
1977
🏛
SP MAIK Nauka/Interperiodica
🌐
English
⚖ 295 KB
Gaussian molecular orbital calculations
✍
L. J. Massa; S. Ehrenson; M. Wolfsberg
📂
Article
📅
1970
🏛
John Wiley and Sons
🌐
English
⚖ 306 KB
## Abstract Extended Gaussian orbital basis set calculations have been carried out on an assumed staggered and eclipsed classical geometrical configuration of C~2~H. The best total energies obtained for these geometries were −78.170692 a.u. and −78.170674 a.u. respectively, corresponding to a barri
Calculation of nuclear magnetic shieldin
✍
R.M Aminova; H.I Zoroatskaya; Yu.Yu Samitov
📂
Article
📅
1979
🏛
Elsevier Science
⚖ 412 KB
Gaussian orbitals in calculations of the
✍
G. Chałasiński; W. Kołos; B. Petelenz; L. Piela
📂
Article
📅
1971
🏛
Elsevier Science
🌐
English
⚖ 299 KB