Numerical Single‐Center Self‐Consistent‐Field Function for the Hydrogen Molecule

1968 ◽  
Vol 48 (10) ◽  
pp. 4504-4508 ◽  
Author(s):  
Roger L. Wilkins ◽  
Howard S. Taylor
Keyword(s):  
Hydrogen Molecule ◽  
Single Center ◽  
Field Function ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

Self-consistent field for molecular hydrogen

1938 ◽  
Vol 34 (2) ◽  
pp. 204-212 ◽  
Author(s):  
C. A. Coulson
Keyword(s):  
Ground State ◽  
Hydrogen Molecule ◽  
Wave Functions ◽  
Complex Molecules ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Analytical Expansion ◽  
Spheroidal Coordinates ◽  
Accurate Wave

The method of the self-consistent field is applied to a discussion of the energy and wave-functions of the ground state of the hydrogen molecule; an analytical expansion of the wave-function is given in terms of spheroidal coordinates, and the distribution of charge is determined. Two simpler, though less accurate, wave-functions for the molecule are also included, and the possibility of using the method for more complex molecules is discussed.

Self-Consistent Field Calculations of X-Ray Emission Spectra of Surface Adsorbates and Polymers

1997 ◽  
Vol 7 (C2) ◽  
pp. C2-515-C2-516
Author(s):  
H. Agren ◽  
L. G.M. Pettersson ◽  
V. Carravetta ◽  
Y. Luo ◽  
L. Yang ◽  
...  
Keyword(s):  
Emission Spectra ◽  
X Ray ◽  
Consistent Field ◽  
Self Consistent ◽  
Surface Adsorbates ◽  
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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