PNO–CI Studies of electron correlation effects. I. Configuration expansion by means of nonorthogonal orbitals, and application to the ground state and ionized states of methane

1973 ◽  
Vol 58 (3) ◽  
pp. 1017-1035 ◽  
Author(s):  
Wilfried Meyer
Keyword(s):  
Electron Correlation ◽  
Ground State ◽  
Correlation Effects ◽  
Electron Correlation Effects

Electron correlation effects on the ground-state structure and stability of triborane(9)

1989 ◽  
Vol 28 (1) ◽  
pp. 109-111 ◽  
Author(s):  
John F. Stanton ◽  
William N. Lipscomb ◽  
Rodney J. Bartlett ◽  
Michael L. McKee
Keyword(s):  
Electron Correlation ◽  
Ground State ◽  
Ground State Structure ◽  
Correlation Effects ◽  
State Structure ◽  
Structure And Stability ◽  
Electron Correlation Effects

Measurements of the ground-state Lamb shift and electron-correlation effects in hydrogenlike and heliumlike uranium

1994 ◽  
Vol 50 (3) ◽  
pp. 2150-2154 ◽  
Author(s):  
James H. Lupton ◽  
Daniel D. Dietrich ◽  
Charles J. Hailey ◽  
Richard E. Stewart ◽  
Klaus P. Ziock
Keyword(s):  
Electron Correlation ◽  
Ground State ◽  
Lamb Shift ◽  
Correlation Effects ◽  
Electron Correlation Effects

Simplified Non-Empirical Unrestricted Hartree-Fock Approximation (SUHF) for the Calculation of Electronic Ground State Properties of Molecules with Closed and Open Valence Shells. I. Method

1993 ◽  
Vol 48 (7) ◽  
pp. 829-833
Author(s):  
Wolfhard Koch
Keyword(s):  
Electron Correlation ◽  
Ground State ◽  
Atomic Orbital ◽  
Closed Shell ◽  
Open Shell ◽  
Polyatomic Molecules ◽  
Correlation Effects ◽  
Hartree Fock ◽  
Electron Correlation Effects ◽  
Electronic Ground

Abstract Focusing on relative stabilities of electronic states with different spin multiplicities of polyatomic molecules, a simplified unrestricted Hartree-Fock (SUHF) procedure is described. Using different orbitals for different spins (DODS), electron correlation effects of both closed-shell and open-shell systems are expected to be taken into account in the simplest way. While working within a symmetrically orthogonalized (Löwdin) basis we make use of the NDDO approximation (neglect of diatomic differential overlap) concerning the evaluation of electron repulsion and nuclear attraction integrals. Originally, a locally orthogonalized all-electron atomic orbital set of Slater type is considered. The approximation method is completely non-empirical. Rotational invariance is fully retained.

scholarly journals Ground-state properties of rutile: Electron-correlation effects

1998 ◽  
Vol 57 (23) ◽  
pp. 14667-14672 ◽  
Author(s):  
Krzysztof Rościszewski ◽  
Klaus Doll ◽  
Beate Paulus ◽  
Peter Fulde ◽  
Hermann Stoll
Keyword(s):  
Electron Correlation ◽  
Ground State ◽  
Correlation Effects ◽  
Ground State Properties ◽  
Electron Correlation Effects

Quantifying electron-correlation effects in small coinage-metal clusters by ab initio calculations

2021 ◽  
Author(s):  
Victor Giovanni de Pina ◽  
Bráulio Gabriel Alencar Brito ◽  
Guo -Q Hai ◽  
Ladir Cândido
Keyword(s):  
Monte Carlo ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electron Correlation ◽  
Metal Clusters ◽  
Correlation Effects ◽  
Diffusion Monte Carlo ◽  
Coinage Metal ◽  
Electron Correlation Effects ◽  
Fixed Node

We investigate many-electron correlation effects in neutral and charged coinage-metal clusters Cun, Agn, and Aun (n = 1 − 4) by ab initio calculations using fixed-node diffusion Monte Carlo (FN-DMC)...

Sign in / Sign up

Export Citation Format

Share Document