Investigation of electron distribution and hyperfine properties of hemin by first-principles Hartree-Fock self-consistent field procedure

1992 ◽  
Vol 82 (3-4) ◽  
pp. 285-298 ◽  
Author(s):  
N. Sahoo ◽  
K. Ramani Lata ◽  
T. P. Das
Keyword(s):  
First Principles ◽  
Electron Distribution ◽  
Hartree Fock ◽  
Consistent Field ◽  
Hyperfine Properties ◽  
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.

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