✦ LIBER ✦

Benchmark calculations for two-electron systems using explicitly correlated Gaussian functions

✍ Scribed by Wojciech Cencek; Jacek Komasa; Jacek Rychlewski

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 301 KB
Volume: 246
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)01146-8

No coin nor oath required. For personal study only.

✦ Synopsis

Explicitly correlated Gaussian functions and nonlinear optimization techniques have been used to calculate Born-Oppenheimer energies of the ground states of H~-and Hell ÷ ions and several excited states of the hydrogen molecule at equilibrium nuclear configurations. In all the cases the results are more accurate than any previously reported.

📜 SIMILAR VOLUMES

Benchmark calculations for two-electron

Benchmark calculations for two-electron systems using explicitly correlated Gaussian functions

✍ Wojciech Cencek; Jacek Komasa; Jacek Rychlewski 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 301 KB

Application of explicitly correlated Gau

Application of explicitly correlated Gaussian functions for calculations of the ground state of the beryllium atom

✍ Eric Schwegler; Pawel M. Kozlowski; Ludwik Adamowicz 📂 Article 📅 1993 🏛 John Wiley and Sons 🌐 English ⚖ 458 KB

The electronic energy of atoms and molecules may be evaluated accurately by the use of wave functions where the interelectronic distances are explicitly present. In particular, explicitly correlated Gaussian-type functions make these types of calculations feasible and computationally tractable even

Explicitly correlated Gaussian functions

Explicitly correlated Gaussian functions with r factors for calculations of the ground state of the helium atom

✍ Zhenghong Zhang; Ludwik Adamowicz 📂 Article 📅 1994 🏛 John Wiley and Sons 🌐 English ⚖ 400 KB

Explicitly correlated Gaussian functions with $ ; exp( -P62) factors have been used in variational calculations of the ground state of the helium atom. Additional correlation factors in the form of even powers of rii were introduced to the Gaussian functions with exponential correlation components b

Newton–Raphson optimization of the expli

Newton–Raphson optimization of the explicitly correlated Gaussian functions for calculations of the ground state of the helium atom

✍ Zhenghong Zhang; Pawel M. Kozlowski; Ludwik Adamowicz 📂 Article 📅 1994 🏛 John Wiley and Sons 🌐 English ⚖ 477 KB

## Abstract Explicitly correlated Gaussian functions have been used in variational calculations on the ground state of the helium atom. The major problem of this application, as well as in other applications of the explicitly correlated Gaussian functions to compute electronic energies of atoms and

Self-consistent field calculations using

Self-consistent field calculations using two-body density functionals for correlation energy component: I. Atomic systems

✍ Moscard�, F.; P�rez-Jim�nez, Angel J. 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 322 KB 👁 1 views

Self-consistent field calculations are done using two-body density functionals for the correlation energy. The corresponding functional derivatives are obtained and used in pseudo-eigenvalue equations analogous to the Kohn᎐Sham ones. The examples studied include atomic systems from He to Ar. The val

Extended floating spherical Gaussian bas

Extended floating spherical Gaussian basis sets for Molecules. FSGO basis for use in advanced correlated calculations of electronic structures

✍ Ludwik Adamowicz; Rodney J. Bartlett 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 382 KB