An atomic orbital-based formulation of the complete active space self-consistent field method on graphical processing units

2015 ◽  
Vol 142 (22) ◽  
pp. 224103 ◽  
Author(s):  
Edward G. Hohenstein ◽  
Nathan Luehr ◽  
Ivan S. Ufimtsev ◽  
Todd J. Martínez
Keyword(s):  
Atomic Orbital ◽  
Field Method ◽  
Complete Active Space ◽  
Active Space ◽  
Graphical Processing Units ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Graphical Processing

A direct-compatible formulation of the coupled perturbed complete active space self-consistent field equations on graphical processing units

2017 ◽  
Vol 146 (17) ◽  
pp. 174113 ◽  
Author(s):  
James W. Snyder ◽  
B. Scott Fales ◽  
Edward G. Hohenstein ◽  
Benjamin G. Levine ◽  
Todd J. Martínez
Keyword(s):  
Field Equations ◽  
Complete Active Space ◽  
Active Space ◽  
Graphical Processing Units ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Graphical Processing

scholarly journals Correction to “Variational Relativistic Two-Component Complete-Active-Space Self-Consistent Field Method”

2020 ◽  
Vol 16 (5) ◽  
pp. 3445-3445
Author(s):  
Andrew J. Jenkins ◽  
Hongbin Liu ◽  
Joseph M. Kasper ◽  
Michael J. Frisch ◽  
Xiaosong Li
Keyword(s):  
Field Method ◽  
Complete Active Space ◽  
Active Space ◽  
Consistent Field ◽  
Two Component ◽  
Self Consistent ◽  
Self Consistent Field

scholarly journals Time-dependent complete-active-space self-consistent-field method for atoms: Application to high-order harmonic generation

2016 ◽  
Vol 94 (2) ◽  
Author(s):  
Takeshi Sato ◽  
Kenichi L. Ishikawa ◽  
Iva Březinová ◽  
Fabian Lackner ◽  
Stefan Nagele ◽  
...  
Keyword(s):  
Harmonic Generation ◽  
Field Method ◽  
Time Dependent ◽  
High Order Harmonic Generation ◽  
Complete Active Space ◽  
Active Space ◽  
High Order Harmonic ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

Analytical gradients of the state-average complete active space self-consistent field method with density fitting

2015 ◽  
Vol 143 (4) ◽  
pp. 044110 ◽  
Author(s):  
Mickaël G. Delcey ◽  
Thomas Bondo Pedersen ◽  
Francesco Aquilante ◽  
Roland Lindh
Keyword(s):  
Field Method ◽  
The State ◽  
Complete Active Space ◽  
Active Space ◽  
Consistent Field ◽  
Density Fitting ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Analytical Gradients ◽  
State Average

A valence-bond-based complete-active-space self-consistent-field method for the evaluation of bonding in organic molecules

2003 ◽  
Vol 110 (2) ◽  
pp. 92-99 ◽  
Author(s):  
Llu�s Blancafort ◽  
Paolo Celani ◽  
Michael J. Bearpark ◽  
Michael A. Robb
Keyword(s):  
Organic Molecules ◽  
Valence Bond ◽  
Field Method ◽  
Complete Active Space ◽  
Active Space ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field
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