𝔖 Bobbio Scriptorium
✦   LIBER   ✦

The evaluation of electronic extracule and intracule densities and related probability functions in terms of Gaussian basis functions

✍ Scribed by Jesus M. Ugalde; C. Sarasola; L. Domínguez; Russell J. Bovd

Publisher
Springer
Year
1991
Tongue
English
Weight
515 KB
Volume
6
Category
Article
ISSN
0259-9791

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Evaluation of screened nuclear attractio
Evaluation of screened nuclear attraction and electron repulsion molecular integrals over Gaussian basis functions
✍ J. M. Ugalde; C. Sarasola 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 129 KB 👁 1 views

Analytical solutions to the Yukawa-like screened Coulomb nuclear attraction and electron repulsion molecular basic integrals, as well as to the basic integrals required to compute the virial coefficient, over Gaussian basis functions, are derived and cast into a practical closed form, suitable to in

Total energies of molecules with the loc
Total energies of molecules with the local density functional approximation and gaussian basis sets
✍ Kazuo Kitaura; Chikatoshi Satoko; Keiji Morokuma 📂 Article 📅 1979 🏛 Elsevier Science 🌐 English ⚖ 504 KB

Is Augst 1979 TOTAL ENERGIES OF MOLECULES WITH THE LOCAL DENSITY FUNCTIONAL APPROXIMATION AND GAUSSLAN BASIS SETS ELIZUO KITAURA, Chikatoshi SATOKO end Keiji biOROKUhlA Im~inirc for \_tIokcuIar Scimcr. ni.daiji\_ Okazaki 4-M. Japan Rtxched 2 1 11.~ 1979 Total energies of small molecuk~ xtere calcula

Optimal use of the recurrence relations
Optimal use of the recurrence relations for the evaluation of molecular integrals over Cartesian Gaussian basis functions
✍ Ungsik Ryu; Myeongcheol Kim; Yoon Sup Lee 📂 Article 📅 1993 🏛 John Wiley and Sons 🌐 English ⚖ 563 KB

## Abstract We consider the tree search problem for the recurrence relation that appears in the evaluation of molecular integrals over Cartesian Gaussian basis functions. A systematic way of performing tree search is shown. By applying the result of tree searching to the LRL2 method of Lindh, Ryu,

GEN1INT: A unified procedure for the eva
GEN1INT: A unified procedure for the evaluation of one-electron integrals over Gaussian basis functions and their geometric derivatives
✍ Bin Gao; Andreas J. Thorvaldsen; Kenneth Ruud 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 244 KB

## Abstract We propose a unified procedure for evaluating a variety of one‐electron integrals and their (arbitrary‐order) geometric derivatives by using a generalized one‐electron operator, which is formed as the product of four operators: (1) a scalar depending on the displacement of the two basis