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

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

Electronic Structure Underlying Colour Differences Between Diarylmethane Dyes and their Azomethine Analogues

2012 ◽  
Vol 65 (5) ◽  
pp. 520 ◽  
Author(s):  
Seth Olsen
Keyword(s):  
Perturbation Theory ◽  
Electronic Structure ◽  
Field Model ◽  
The State ◽  
Orbital State ◽  
Complete Active Space ◽  
Active Space ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

We show that multireference perturbation theory based on a four-electron, three-orbital state-averaged complete active space self-consistent field model can reproduce the shift in colour between diarylmethane dyes and their corresponding azomethine analogues. We relate the azomethine shift to changes in the electronic structure, through an examination of the relative changes in the state-averaged one-electron Hamiltonian (Fock) and surprisal matrices that characterise the analogous self-consistent field solutions.

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