A comparison of two types of explicitly correlated Gaussian functions for non-Born-Oppenheimer molecular calculations using a model potential

2014 ◽  
Vol 141 (15) ◽  
pp. 154103 ◽  
Author(s):  
Martin Formanek ◽  
Keeper L. Sharkey ◽  
Nikita Kirnosov ◽  
Ludwik Adamowicz
Keyword(s):  
Model Potential ◽  
Gaussian Functions ◽  
Explicitly Correlated ◽  
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Analytical energy gradient used in variational Born-Oppenheimer calculations with all-electron explicitly correlated Gaussian functions for molecules containing one π electron

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Michele Pavanello ◽  
Keeper L. Sharkey ◽  
Nikita Kirnosov ◽  
Ludwik Adamowicz
Keyword(s):  
Gaussian Functions ◽  
Energy Gradient ◽  
Explicitly Correlated

scholarly journals An algorithm for calculating atomic D states with explicitly correlated Gaussian functions

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Author(s):  
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Ludwik Adamowicz
Keyword(s):  
Gaussian Functions ◽  
Explicitly Correlated
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