scholarly journals Advances in vibrational configuration interaction theory ‐ part 1: Efficient calculation of vibrational angular momentum terms

2021 ◽  
Author(s):  
Tina Mathea ◽  
Guntram Rauhut
Keyword(s):  
Angular Momentum ◽  
Configuration Interaction ◽  
Interaction Theory ◽  
Efficient Calculation

Efficient calculation of electron paramagnetic resonance g-tensors by multireference configuration interaction sum-over-state expansions, using the atomic mean-field spin–orbit method

2003 ◽  
Vol 118 (21) ◽  
pp. 9552-9562 ◽  
Author(s):  
Scott Brownridge ◽  
Friedrich Grein ◽  
Jörg Tatchen ◽  
Martin Kleinschmidt ◽  
Christel M. Marian
Keyword(s):  
Electron Paramagnetic Resonance ◽  
Configuration Interaction ◽  
Mean Field ◽  
Orbit Method ◽  
Spin Orbit ◽  
Paramagnetic Resonance ◽  
Efficient Calculation ◽  
Electron Paramagnetic

Density Fitting and Cholesky Decomposition of the Two-Electron Integrals in Local Multireference Configuration Interaction Theory

2015 ◽  
Vol 11 (11) ◽  
pp. 5242-5251 ◽  
Author(s):  
David B. Krisiloff ◽  
Caroline M. Krauter ◽  
Francis J. Ricci ◽  
Emily A. Carter
Keyword(s):  
Configuration Interaction ◽  
Cholesky Decomposition ◽  
Interaction Theory ◽  
Density Fitting

scholarly journals Generalized Many-Body Expanded Full Configuration Interaction Theory

2019 ◽  
Vol 10 (24) ◽  
pp. 7910-7915 ◽  
Author(s):  
Janus J. Eriksen ◽  
Jürgen Gauss
Keyword(s):  
Configuration Interaction ◽  
Interaction Theory ◽  
Many Body ◽  
Full Configuration Interaction

Second-order perturbation theory and configuration interaction theory applied to medium-sized molecules: cyclopropane, ethylenimine, ethylene oxide, fluoroethane, and acetaldehyde

1988 ◽  
Vol 110 (5) ◽  
pp. 1388-1393 ◽  
Author(s):  
Emmanuel D. Simandiras ◽  
Roger D. Amos ◽  
Nicholas C. Handy ◽  
Timothy J. Lee ◽  
Julia E. Rice ◽  
...  
Keyword(s):  
Perturbation Theory ◽  
Ethylene Oxide ◽  
Configuration Interaction ◽  
Second Order ◽  
Order Perturbation ◽  
Order Perturbation Theory ◽  
Interaction Theory ◽  
Second Order Perturbation Theory
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