Density functional theory requires precise numerical values for three- ## ลฝ . center nuclear attraction integrals, best obtained over Slater-type orbitals STOs . Efficient evaluation of three-center nuclear attraction integrals over STOs to predetermined accuracy is made possible by applying the
โฆ LIBER โฆ
New method of rapid and accurate evaluation for multicenter bielectronic integrals over B functions
โ Scribed by H. Safouhi; P. E. Hoggan
- Publisher
- John Wiley and Sons
- Year
- 2000
- Tongue
- English
- Weight
- 252 KB
- Volume
- 80
- Category
- Article
- ISSN
- 0020-7608
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Three-center nuclear attraction and four-center two-electron Coulomb integrals over Slater-type orbitals are required for ab initio and density functional theory (DFT) molecular structure calculations. They occur in many millions of terms, even for small molecules and require rapid and accurate eval