A multiconfiguration self‐consistent‐field response study of one‐ and two‐photon dipole transitions between the X 1Σ+ and A 1Π states of CO

1995 ◽  
Vol 102 (10) ◽  
pp. 4143-4150 ◽  
Author(s):  
Dage Sundholm ◽  
Jeppe Olsen ◽  
Poul Jo/rgensen
Keyword(s):  
Two Photon ◽  
Consistent Field ◽  
Self Consistent ◽  
Field Response ◽  
Self Consistent Field

First‐order nonadiabatic coupling matrix elements from multiconfigurational self‐consistent‐field response theory

1992 ◽  
Vol 97 (10) ◽  
pp. 7573-7584 ◽  
Author(s):  
Keld Lars Bak ◽  
Poul Jo/rgensen ◽  
Hans Jo/rgen Aa. Jensen ◽  
Jeppe Olsen ◽  
Trygve Helgaker
Keyword(s):  
Matrix Elements ◽  
Response Theory ◽  
Coupling Matrix ◽  
Nonadiabatic Coupling ◽  
First Order ◽  
Consistent Field ◽  
Self Consistent ◽  
Field Response ◽  
Self Consistent Field

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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