Molecular g-tensors from analytical response theory and quasi-degenerate perturbation theory in the framework of complete active space self-consistent field method

2015 ◽  
Vol 113 (13-14) ◽  
pp. 1750-1767 ◽  
Author(s):  
Tran Nguyen Lan ◽  
Jakub Chalupský ◽  
Takeshi Yanai
Keyword(s):  
Perturbation Theory ◽  
Field Method ◽  
Response Theory ◽  
Complete Active Space ◽  
Active Space ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Analytical Response ◽  
Degenerate Perturbation Theory

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

Photodynamic behavior of electronic coupling in a N-methylformamide dimer

2015 ◽  
Vol 17 (18) ◽  
pp. 12356-12364
Author(s):  
Martina Zámečníková ◽  
Dana Nachtigallová
Keyword(s):  
Perturbation Theory ◽  
Excited State ◽  
Electronic Coupling ◽  
Water Molecules ◽  
Complete Active Space ◽  
Active Space ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

The role of the bridging water molecules has been studied during the excited state photodynamics of a N-methylformamide dimer in complex with water molecules employing the complete active space self-consistent field (CASSCF) and CAS perturbation theory (CASPT2) methods.

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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