scholarly journals Approximate Analytical Gradients and Nonadiabatic Couplings for the State-Average Density Matrix Renormalization Group Self-Consistent-Field Method

2019 ◽  
Vol 15 (12) ◽  
pp. 6724-6737 ◽  
Author(s):  
Leon Freitag ◽  
Yingjin Ma ◽  
Alberto Baiardi ◽  
Stefan Knecht ◽  
Markus Reiher
Keyword(s):  
Field Method ◽  
Average Density ◽  
Density Matrix Renormalization Group ◽  
Density Matrix Renormalization ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Analytical Gradients ◽  
Group Self ◽  
State Average

Analytical gradients of the state-average complete active space self-consistent field method with density fitting

2015 ◽  
Vol 143 (4) ◽  
pp. 044110 ◽  
Author(s):  
Mickaël G. Delcey ◽  
Thomas Bondo Pedersen ◽  
Francesco Aquilante ◽  
Roland Lindh
Keyword(s):  
Field Method ◽  
The State ◽  
Complete Active Space ◽  
Active Space ◽  
Consistent Field ◽  
Density Fitting ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Analytical Gradients ◽  
State Average

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
Sign in / Sign up

Export Citation Format

Share Document