A simplified method for molecular correlation energy calculations by separation into internal and non-internal parts. Application to multiconfigurational zeroth-order wavefunctions

Jacques Lievin; Jacques Breulet; Philippe Clercq; Jean -Yves Metz

doi:10.1007/bf02394731

A simplified method for molecular correlation energy calculations by separation into internal and non-internal parts. Application to multiconfigurational zeroth-order wavefunctions

Theoretica Chimica Acta ◽

10.1007/bf02394731 ◽

1982 ◽

Vol 61 (6) ◽

pp. 513-537 ◽

Cited By ~ 28

Author(s):

Jacques Lievin ◽

Jacques Breulet ◽

Philippe Clercq ◽

Jean -Yves Metz

Keyword(s):

Correlation Energy ◽

Zeroth Order ◽

Energy Calculations ◽

Molecular Correlation ◽

Simplified Method

Download Full-text

Extension of a simplified method for molecular correlation energy calculations to molecules containing third row atoms. I. Methodological developments

Theoretica Chimica Acta ◽

10.1007/bf00530088 ◽

1985 ◽

Vol 67 (5) ◽

pp. 369-390 ◽

Cited By ~ 7

Author(s):

Jean -Yves Metz ◽

Jacques Lievin

Keyword(s):

Correlation Energy ◽

Energy Calculations ◽

Molecular Correlation ◽

Simplified Method

Download Full-text

Extension of a simplified method for molecular correlation energy calculations to molecules containing third row atoms II. Application to HCl, HCl+, ClO and NCl molecules

Theoretica Chimica Acta ◽

10.1007/bf00530089 ◽

1985 ◽

Vol 67 (5) ◽

pp. 391-407 ◽

Cited By ~ 11

Author(s):

Jacques Lievin ◽

Jean -Yves Metz

Keyword(s):

Correlation Energy ◽

Energy Calculations ◽

Molecular Correlation ◽

Simplified Method

Download Full-text

A method for molecular correlation energy calculations. Application to the determination of dissociation energies of diatomic and polyatomic molecules

Theoretica Chimica Acta ◽

10.1007/bf00549277 ◽

1981 ◽

Vol 60 (4) ◽

pp. 339-353 ◽

Cited By ~ 37

Author(s):

Jacques Lievin ◽

Jacques Breulet ◽

Georges Verhaegen

Keyword(s):

Correlation Energy ◽

Polyatomic Molecules ◽

Energy Calculations ◽

Dissociation Energies ◽

Molecular Correlation

Download Full-text

Exchange- and Correlation-Energy Calculations in Finite Systems

Physical Review A ◽

10.1103/physreva.4.1375 ◽

1971 ◽

Vol 4 (4) ◽

pp. 1375-1380 ◽

Cited By ~ 48

Author(s):

B. Y. Tong

Keyword(s):

Correlation Energy ◽

Energy Calculations ◽

Finite Systems ◽

Exchange And Correlation

Download Full-text

A cautionary note on the use of the frozen-core approximation for correlation energy calculations involving alkali metals

Journal of Computational Chemistry ◽

10.1002/jcc.540111005 ◽

1990 ◽

Vol 11 (10) ◽

pp. 1147-1150 ◽

Cited By ~ 23

Author(s):

Heinz Hofmann ◽

Elke Hünsele ◽

Timothy Clark

Keyword(s):

Alkali Metals ◽

Correlation Energy ◽

Cautionary Note ◽

Energy Calculations ◽

Core Approximation

Download Full-text

Remarks on local and nonlocal exchange and correlation-energy calculations of surface energies and work functions

Physical Review B ◽

10.1103/physrevb.25.6275 ◽

1982 ◽

Vol 25 (10) ◽

pp. 6275-6280 ◽

Cited By ~ 11

Author(s):

V. Sahni ◽

J. Gruenebaum

Keyword(s):

Correlation Energy ◽

Energy Calculations ◽

Surface Energies ◽

Work Functions ◽

Exchange And Correlation

Download Full-text

Basis set convergence of molecular correlation energy differences within the random phase approximation

The Journal of Chemical Physics ◽

10.1063/1.3687005 ◽

2012 ◽

Vol 136 (8) ◽

pp. 084105 ◽

Cited By ~ 73

Author(s):

Henk Eshuis ◽

Filipp Furche

Keyword(s):

Random Phase Approximation ◽

Correlation Energy ◽

Random Phase ◽

Basis Set ◽

Phase Approximation ◽

Set Convergence ◽

Molecular Correlation

Download Full-text

Perturbation calculation of molecular correlation energy using Gaussian‐type geminals. Second‐order pair energies of LiH and BH

The Journal of Chemical Physics ◽

10.1063/1.437120 ◽

1978 ◽

Vol 69 (9) ◽

pp. 3992-4000 ◽

Cited By ~ 42

Author(s):

Ludwik Adamowicz ◽

Andrzej J. Sadlej

Keyword(s):

Correlation Energy ◽

Second Order ◽

Perturbation Calculation ◽

Gaussian Type ◽

Molecular Correlation

Download Full-text

Assessment of Relative Stabilities of Positional Isomers of Polyhedral Heteronuclear Clusters via a Simplified Method of Bond Energy Calculations Based on Tight-Binding Approach and Adjacent Matrix Method: Applications to Binary Icosahedral Clusters.

ChemInform ◽

10.1002/chin.200305002 ◽

2003 ◽

Vol 34 (5) ◽

Author(s):

Boon K. Teo ◽

Alex Strizhev

Keyword(s):

Bond Energy ◽

Matrix Method ◽

Tight Binding ◽

Positional Isomers ◽

Relative Stabilities ◽

Energy Calculations ◽

Heteronuclear Clusters ◽

Icosahedral Clusters ◽

Simplified Method

Download Full-text

Systematic construction of basis subsets of higher angular momentum functions in electron correlation energy calculations

Journal of Physics B Atomic Molecular and Optical Physics ◽

10.1088/0953-4075/32/22/315 ◽

1999 ◽

Vol 32 (22) ◽

pp. 5379-5395 ◽

Cited By ~ 12

Author(s):

D Moncrieff ◽

S Wilson

Keyword(s):

Angular Momentum ◽

Electron Correlation ◽

Correlation Energy ◽

Energy Calculations ◽

Systematic Construction ◽

Electron Correlation Energy

Download Full-text