Microsolvation effects on the π*←π electronic transitions in simple aromatic chromophores: The role of the Slater-type Gaussian orbitals in the complete active space self-consistent field approach

2006 ◽  
Vol 125 (9) ◽  
pp. 094101 ◽  
Author(s):  
Mauro Satta ◽  
Nico Sanna ◽  
Anna Giardini ◽  
Maurizio Speranza
Keyword(s):  
Electronic Transitions ◽  
Slater Type ◽  
Complete Active Space ◽  
Field Approach ◽  
Active Space ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Gaussian Orbitals

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.

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

Complete active space self‐consistent field and density functional study of FNO

1994 ◽  
Vol 100 (1) ◽  
pp. 459-463 ◽  
Author(s):  
Theodore S. Dibble ◽  
Joseph S. Francisco ◽  
Robert J. Deeth ◽  
Michael R. Hand ◽  
Ian H. Williams
Keyword(s):  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Complete Active Space ◽  
Active Space ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field
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