Improved Complete Active Space Configuration Interaction Energies with a Simple Correction from Density Functional Theory

2017 ◽  
Vol 13 (3) ◽  
pp. 1130-1146 ◽  
Author(s):  
Shiela Pijeau ◽  
Edward G. Hohenstein
Keyword(s):  
Density Functional Theory ◽  
Configuration Interaction ◽  
Density Functional ◽  
Interaction Energies ◽  
Functional Theory ◽  
Complete Active Space ◽  
Active Space

scholarly journals Analytic Gradients for Complete Active Space Pair-Density Functional Theory

2017 ◽  
Vol 14 (1) ◽  
pp. 126-138 ◽  
Author(s):  
Andrew M. Sand ◽  
Chad E. Hoyer ◽  
Kamal Sharkas ◽  
Katherine M. Kidder ◽  
Roland Lindh ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Complete Active Space ◽  
Active Space ◽  
Pair Density

On the Nature of Halide-Water Interactions: Insights from Many-Body Representations and Density Functional Theory

2019 ◽  
Author(s):  
Brandon B. Bizzarro ◽  
Colin K. Egan ◽  
Francesco Paesani
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Molecular Orbital ◽  
Density Functional ◽  
Decomposition Analysis ◽  
Orbital Energy ◽  
Energy Decomposition Analysis ◽  
Interaction Energies ◽  
Many Body ◽  
Functional Theory

<div> <div> <div> <p>Interaction energies of halide-water dimers, X<sup>-</sup>(H<sub>2</sub>O), and trimers, X<sup>-</sup>(H<sub>2</sub>O)<sub>2</sub>, with X = F, Cl, Br, and I, are investigated using various many-body models and exchange-correlation functionals selected across the hierarchy of density functional theory (DFT) approximations. Analysis of the results obtained with the many-body models demonstrates the need to capture important short-range interactions in the regime of large inter-molecular orbital overlap, such as charge transfer and charge penetration. Failure to reproduce these effects can lead to large deviations relative to reference data calculated at the coupled cluster level of theory. Decompositions of interaction energies carried out with the absolutely localized molecular orbital energy decomposition analysis (ALMO-EDA) method demonstrate that permanent and inductive electrostatic energies are accurately reproduced by all classes of XC functionals (from generalized gradient corrected (GGA) to hybrid and range-separated functionals), while significant variance is found for charge transfer energies predicted by different XC functionals. Since GGA and hybrid XC functionals predict the most and least attractive charge transfer energies, respectively, the large variance is likely due to the delocalization error. In this scenario, the hybrid XC functionals are then expected to provide the most accurate charge transfer energies. The sum of Pauli repulsion and dispersion energies are the most varied among the XC functionals, but it is found that a correspondence between the interaction energy and the ALMO EDA total frozen energy may be used to determine accurate estimates for these contributions. </p> </div> </div> </div>

Localized Active Space Pair-Density Functional Theory

2021 ◽  
Author(s):  
Riddhish Pandharkar ◽  
Matthew R. Hermes ◽  
Christopher J. Cramer ◽  
Donald G. Truhlar ◽  
Laura Gagliardi
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Active Space ◽  
Pair Density
Sign in / Sign up

Export Citation Format

Share Document