Parametrization of a Heitler–London valence bond Hamiltonian from complete‐active‐space self‐consistent‐field computations: An application to chemical reactivity

1988 ◽  
Vol 89 (10) ◽  
pp. 6365-6375 ◽  
Author(s):  
Fernando Bernardi ◽  
Massimo Olivucci ◽  
Joseph J. W. McDouall ◽  
Michael A. Robb
Keyword(s):  
Chemical Reactivity ◽  
Valence Bond ◽  
Complete Active Space ◽  
Active Space ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

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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