An atomic orbital-based formulation of analytical gradients and nonadiabatic coupling vector elements for the state-averaged complete active space self-consistent field method on graphical processing units

2015 ◽  
Vol 143 (15) ◽  
pp. 154107 ◽  
Author(s):  
James W. Snyder ◽  
Edward G. Hohenstein ◽  
Nathan Luehr ◽  
Todd J. Martínez
Keyword(s):  
Atomic Orbital ◽  
Field Method ◽  
Nonadiabatic Coupling ◽  
Complete Active Space ◽  
Graphical Processing Units ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Graphical Processing ◽  
Analytical Gradients

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
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