Analytical second derivatives for excited electronic states using the single excitation configuration interaction method: theory and application to benzo[a]pyrene and chalcone

1999 ◽  
Vol 96 (10) ◽  
pp. 1533-1541 ◽  
Author(s):  
DAVID MAURICE, MARTIN HEAD-GORDON
Keyword(s):  
Configuration Interaction ◽  
Electronic States ◽  
Interaction Method ◽  
Excited Electronic States ◽  
Configuration Interaction Method ◽  
Second Derivatives

Excited electronic states of 1, 3-butadiene

1955 ◽  
Vol 230 (1182) ◽  
pp. 322-330 ◽  
Keyword(s):  
Excited States ◽  
Configuration Interaction ◽  
Energy Levels ◽  
Electronic States ◽  
Interaction Method ◽  
Excited Electronic States ◽  
Configuration Interaction Method ◽  
Self Consistent ◽  
Electronic Wave Function ◽  
Orthogonal Set

Approximate self-consistent orbitals for excited electronic states of cis - and trans -1, 3- butadiene are obtained by a modification of Roothaan’s procedure, in the non-empirical π-electron approximation. The integrals used were evaluated by Parr & Mulliken for calculation of the ground-state electronic wave function. The effects of configuration interaction are calculated by an approximate method and compared with an exact calculation. Molecular orbitals have been obtained both with and without the auxiliary condition that spatial factors of both α and β spin-orbitals should be members of a single orthogonal set. Semiempirical values for the basic integrals, due to Pariser & Parr, have also been used to calculate the energies of excited states by the approximate configuration interaction method. Energy levels derived from the Pariser-Parr integrals are in close agreement with observed levels, which differ considerably from those calculated from the Parr-Mulliken non-empirical integrals.

Electronic States of Difluorocarbene Calculated by Multireference Configuration Interaction Method

2016 ◽  
Vol 33 (2) ◽  
pp. 023101 ◽  
Author(s):  
Sun Er-Ping ◽  
Ren Ting-Qi ◽  
Liu Qi-Xin ◽  
Miao Quan ◽  
Zhang Jin-Juan ◽  
...  
Keyword(s):  
Configuration Interaction ◽  
Electronic States ◽  
Interaction Method ◽  
Configuration Interaction Method
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