Benchmark full configuration interaction calculations of symmetric dissociation curves of ammonia and methane molecules

A. L. Wulfov

doi:10.1007/bf02763820

Benchmark full configuration interaction calculations of symmetric dissociation curves of ammonia and methane molecules

Journal of Structural Chemistry ◽

10.1007/bf02763820 ◽

1997 ◽

Vol 38 (6) ◽

pp. 974-977

Author(s):

A. L. Wulfov

Keyword(s):

Configuration Interaction ◽

Full Configuration Interaction ◽

Dissociation Curves ◽

Configuration Interaction Calculations

Download Full-text

Very large full configuration interaction calculations

Chemical Physics Letters ◽

10.1016/0009-2614(89)87464-0 ◽

1989 ◽

Vol 155 (6) ◽

pp. 513-517 ◽

Cited By ~ 65

Author(s):

Peter J. Knowles

Keyword(s):

Configuration Interaction ◽

Full Configuration Interaction ◽

Configuration Interaction Calculations

Download Full-text

Relativistic full-configuration-interaction calculations of magic wavelengths for the 2 3S1→2 1S0 transition of helium isotopes

Physical Review A ◽

10.1103/physreva.98.040501 ◽

2018 ◽

Vol 98 (4) ◽

Cited By ~ 5

Author(s):

Fang-Fei Wu ◽

San-Jiang Yang ◽

Yong-Hui Zhang ◽

Jun-Yi Zhang ◽

Hao-Xue Qiao ◽

...

Keyword(s):

Configuration Interaction ◽

Helium Isotopes ◽

Full Configuration Interaction ◽

Configuration Interaction Calculations

Download Full-text

Excitation energies in Be: A comparison of multiconfigurational linear response and full configuration interaction calculations

The Journal of Chemical Physics ◽

10.1063/1.451436 ◽

1986 ◽

Vol 85 (11) ◽

pp. 6544-6549 ◽

Cited By ~ 89

Author(s):

Richard L. Graham ◽

Danny L. Yeager ◽

Jeppe Olsen ◽

Poul Jo/rgensen ◽

Robert Harrison ◽

...

Keyword(s):

Configuration Interaction ◽

Linear Response ◽

Excitation Energies ◽

Full Configuration Interaction ◽

Configuration Interaction Calculations

Download Full-text

Evaluating two-electron-repulsion integrals over arbitrary orbitals using zero variance Monte Carlo: Application to full configuration interaction calculations with Slater-type orbitals

The Journal of Chemical Physics ◽

10.1063/1.5114703 ◽

2019 ◽

Vol 151 (6) ◽

pp. 064101

Author(s):

Michel Caffarel

Keyword(s):

Monte Carlo ◽

Configuration Interaction ◽

Slater Type Orbitals ◽

Slater Type ◽

Full Configuration Interaction ◽

Electron Repulsion ◽

Electron Repulsion Integrals ◽

Configuration Interaction Calculations

Download Full-text

Benchmark full configuration‐interaction calculations on H2O, F, and F−

The Journal of Chemical Physics ◽

10.1063/1.451034 ◽

1986 ◽

Vol 85 (5) ◽

pp. 2779-2783 ◽

Cited By ~ 198

Author(s):

Charles W. Bauschlicher ◽

Peter R. Taylor

Keyword(s):

Configuration Interaction ◽

Full Configuration Interaction ◽

Configuration Interaction Calculations

Download Full-text

Full configuration interaction calculations of the second hyperpolarizabilities of the H4 model compound: Summation-over-states analysis and interplay with diradical characters

The Journal of Chemical Physics ◽

10.1063/1.3675684 ◽

2012 ◽

Vol 136 (2) ◽

pp. 024315 ◽

Cited By ~ 17

Author(s):

Benoît Champagne

Keyword(s):

Configuration Interaction ◽

Model Compound ◽

Full Configuration Interaction ◽

Configuration Interaction Calculations

Download Full-text

Full configuration interaction calculations of electron-hole correlation effects in strain-induced quantum dots

Physical Review B ◽

10.1103/physrevb.61.7652 ◽

2000 ◽

Vol 61 (11) ◽

pp. 7652-7655 ◽

Cited By ~ 64

Author(s):

M. Braskén ◽

M. Lindberg ◽

D. Sundholm ◽

J. Olsen

Keyword(s):

Quantum Dots ◽

Configuration Interaction ◽

Correlation Effects ◽

Electron Hole ◽

Full Configuration Interaction ◽

Configuration Interaction Calculations

Download Full-text

Excitation energies, transition moments and dynamic polarizabilities for CH+. A comparison of multiconfigurational linear response and full configuration interaction calculations

Chemical Physics Letters ◽

10.1016/0009-2614(89)85373-4 ◽

1989 ◽

Vol 154 (4) ◽

pp. 380-386 ◽

Cited By ~ 96

Author(s):

Jeppe Olsen ◽

Alfredo M.Sánchez De Meŕas ◽

Hans Jørgen Aa. Jensen ◽

Poul Jørgensen

Keyword(s):

Configuration Interaction ◽

Linear Response ◽

Excitation Energies ◽

Full Configuration Interaction ◽

Transition Moments ◽

Configuration Interaction Calculations ◽

Dynamic Polarizabilities

Download Full-text

A variational matrix decomposition applied to full configuration-interaction calculations

Chemical Physics Letters ◽

10.1016/0009-2614(92)90048-r ◽

1992 ◽

Vol 198 (1-2) ◽

pp. 51-58 ◽

Cited By ~ 6

Author(s):

Henrik Koch ◽

Esper Dalgaard

Keyword(s):

Configuration Interaction ◽

Matrix Decomposition ◽

Full Configuration Interaction ◽

Variational Matrix ◽

Configuration Interaction Calculations

Download Full-text

A basis set study of coupled cluster and full configuration interaction calculations of molecular electric properties for BH

Chemical Physics Letters ◽

10.1016/s0009-2614(98)00597-1 ◽

1998 ◽

Vol 291 (5-6) ◽

pp. 536-546 ◽

Cited By ~ 18

Author(s):

Helena Larsen ◽

Christof Hättig ◽

Jeppe Olsen ◽

Poul Jørgensen

Keyword(s):

Configuration Interaction ◽

Electric Properties ◽

Basis Set ◽

Coupled Cluster ◽

Full Configuration Interaction ◽

Configuration Interaction Calculations

Download Full-text