𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Hydrogen-type orbitals in terms of Gaussian functions

✍ Scribed by Herbert F. M. Dacosta; Milan Trsic; Alfredo M. Simas


Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
197 KB
Volume
65
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

✦ Synopsis


We express the hydrogen-type orbitals as integral transforms of Gaussian functions. The topographic features of the analytical expressions for the weight functions provide ways for the design of basis sets.


📜 SIMILAR VOLUMES


Exact Gaussian expansions of Slater-type
✍ André Severo Pereira Gomes; Rogério Custodio 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 97 KB

## Abstract Three exact Slater‐type function (STO) integral transforms are presented. The STO‐NG basis set can then be developed using either only 1s Gaussian functions, the same Gaussian exponents for each shell, or using the first Gaussian of each symmetry. The use of any of these three alternati

Density functional calculations of diflu
✍ Branko S. Jursic 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 378 KB 👁 1 views

The comparison of local nonlocal and hybrid DF1 methods with RHF, MP2, CCSD, and CPF ab initio methods in generating geometries and relative energies of cisand transdifluorodiazete. SVWN, BLYP, B r 8 6 , BECKE3LYI', and B E C K t 3 P 8 6 DFT methods with 6-311 + g ( 2 d ) and 6-311 + + g(3df) basis

Choice of Spin–Orbit Correction Terms in
✍ Brian J. Duke 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 93 KB

## Abstract Spin–orbit correction terms for use in Gaussian‐2 theory and other model chemistries for third‐row atoms and molecules are calculated by several methods with the objective of finding a reliable method that can be applied in a routine and economical manner in the spirit of Gaussian model

Density functional Gaussian-type orbital
✍ Jursic, Branko S. 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 418 KB 👁 1 views

The structures of two isomers, difluorodisulfane (FSSF) and thiothionylfluoride (SSF,), and the corresponding transition structure were generated with density functional theory (DFT) methods. Three groups of DFT methods were used: local (Local Spin Density Approximation, LSDA), nonlocal (local with

Structural properties of crystalline ura
✍ J. C. Boettger; M. D. Jones; R. C. Albers 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 130 KB 👁 1 views

Scalar-relativistic linear combinations of Gaussian-type orbitals᎐fitting Ž . Ž . function LCGTO᎐FF calculations, using the local density approximation LDA and Ž . generalized gradient approximation GGA to density functional theory, were used to determine the atomic volumes, bulk moduli, and relativ