Hartree-Fock minimal and extended basis set and configuration interaction calculations on the hydroboration reaction

1979 ◽  
Vol 101 (11) ◽  
pp. 2863-2869 ◽  
Author(s):  
Kenneth R. Sundberg ◽  
Glenn D. Graham ◽  
William N. Lipscomb
Keyword(s):  
Configuration Interaction ◽  
Basis Set ◽  
Hartree Fock ◽  
Configuration Interaction Calculations ◽  
Extended Basis

Multi-reference Hartree-Fock configuration interaction calculations of LiH and Be using a new double-zeta atomic base

2014 ◽  
Vol 20 (8) ◽  
Author(s):  
Antonio Moreira de Cerqueira Sobrinho ◽  
Micael Dias de Andrade ◽  
Marco Antônio Chaer Nascimento ◽  
Luiz Augusto Carvalho Malbouisson
Keyword(s):  
Configuration Interaction ◽  
Hartree Fock ◽  
Double Zeta ◽  
Configuration Interaction Calculations

A global approach to perform large-scale configuration–interaction calculations

2017 ◽  
Vol 95 (9) ◽  
pp. 878-883
Author(s):  
Franck Gilleron ◽  
Jean-Christophe Pain
Keyword(s):  
Configuration Interaction ◽  
Large Scale ◽  
Basis Set ◽  
Hamiltonian Matrix ◽  
Global Approach ◽  
Minimal Set ◽  
Total Strength ◽  
Averaged Hamiltonian ◽  
Structure Calculations ◽  
Configuration Interaction Calculations

We present a global approach that allows one to tackle cumbersome configuration–interaction calculations. The method is based on the use of approximate configuration-averaged Hamiltonian matrix elements that can be expressed in compact form as a combination of Slater integrals. With some assumptions, we show that the Hamiltonian matrix to be diagonalized may be reduced to a size equivalent to the number of configurations in the basis set. The approach can be used to estimate shifts of configuration average energies and changes in the total strength of transition arrays. The method is also well suited to work out roughly difficult configuration–interaction calculations, to determine the minimal set of interacting configurations to be used in actual fine-structure calculations.

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