Ab initio valence bond study of the origin of barriers to hydrogen exchange reactions: application of the valence bond self-consistent-field method to the fluorine atom + hydrogen fluoride .fwdarw. FH + F reaction

1992 ◽  
Vol 96 (11) ◽  
pp. 4346-4353 ◽  
Author(s):  
Paul R. Benneyworth ◽  
Gabriel G. Balint-Kurti ◽  
Michael J. Davis ◽  
Ian H. Williams
Keyword(s):  
Ab Initio ◽  
Hydrogen Fluoride ◽  
Fluorine Atom ◽  
Hydrogen Exchange ◽  
Valence Bond ◽  
Field Method ◽  
Exchange Reactions ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

Convergence and efficiency of the valence bond self-consistent field method

1991 ◽  
Vol 73 (5) ◽  
pp. 1159-1170 ◽  
Author(s):  
J.H. Van Lenthe ◽  
J. Verbeek ◽  
P. Pulay
Keyword(s):  
Valence Bond ◽  
Field Method ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

A First Principles Approach for Partitioning Linear Response Properties into Additive and Cooperative Contributions

2018 ◽  
Author(s):  
Daniel Lambrecht ◽  
Eric Berquist
Keyword(s):  
First Principles ◽  
Linear Response ◽  
Building Blocks ◽  
Field Method ◽  
Response Property ◽  
Response Properties ◽  
Consistent Field ◽  
Molecular Building Blocks ◽  
Self Consistent ◽  
Self Consistent Field

We present a first principles approach for decomposing molecular linear response properties into orthogonal (additive) plus non-orthogonal/cooperative contributions. This approach enables one to 1) identify the contributions of molecular building blocks like functional groups or monomer units to a given response property and 2) quantify cooperativity between these contributions. In analogy to the self consistent field method for molecular interactions, SCF(MI), we term our approach LR(MI). The theory, implementation and pilot data are described in detail in the manuscript and supporting information.

Quantum mechanical computations on very large molecular systems: The local self-consistent field method

1994 ◽  
Vol 15 (3) ◽  
pp. 269-282 ◽  
Author(s):  
Vincent Théry ◽  
Daniel Rinaldi ◽  
Jean-Louis Rivail ◽  
Bernard Maigret ◽  
György G. Ferenczy
Keyword(s):  
Field Method ◽  
Quantum Mechanical ◽  
Molecular Systems ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Quantum Mechanical Computations
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