Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis

2010 ◽  
Vol 133 (9) ◽  
pp. 094103 ◽  
Author(s):  
Yohann Scribano ◽  
David M. Lauvergnat ◽  
David M. Benoit
Keyword(s):  
Configuration Interaction ◽  
Curvilinear Coordinates ◽  
Self Consistent ◽  
Consistent Basis

A MAPLE Symbolic-Numeric Program for Solving the 2D-Eigenvalue Problem by a Self-consistent Basis Method

2005 ◽  
pp. 32-39
Author(s):  
I. N. Belyaeva ◽  
N. A. Chekanov ◽  
A. A. Gusev ◽  
V. A. Rostovtsev ◽  
Yu. A. Ukolov ◽  
...  
Keyword(s):  
Eigenvalue Problem ◽  
Self Consistent ◽  
Consistent Basis ◽  
Basis Method

Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications

2011 ◽  
Vol 112 (1) ◽  
pp. 108-181 ◽  
Author(s):  
Péter G. Szalay ◽  
Thomas Müller ◽  
Gergely Gidofalvi ◽  
Hans Lischka ◽  
Ron Shepard
Keyword(s):  
Configuration Interaction ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

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.

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