Too big, too small, or just right? A benchmark assessment of density functional theory for predicting the spatial extent of the electron density of small chemical systems-Reference-Cited by-同舟云学术

Too big, too small, or just right? A benchmark assessment of density functional theory for predicting the spatial extent of the electron density of small chemical systems

Published:2021-02-21 Issue:7 Volume:154 Page:074109
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Hait Diptarka¹²^ORCID,Liang Yu Hsuan¹^ORCID,Head-Gordon Martin¹²^ORCID

Affiliation:

1. Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, USA

2. Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA

Funder

U.S. Department of Energy

UC Berkeley College of Chemistry

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

https://aip.scitation.org/doi/am-pdf/10.1063/5.0038694

Reference126 articles.

1. W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data

2. Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the “Gold Standard,” CCSD(T) at the Complete Basis Set Limit?

3. Perspective: Fifty years of density-functional theory in chemical physics

4. Density functional theory: Its origins, rise to prominence, and future

5. Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

Cited by 18 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Highly Accurate Prediction of NMR Chemical Shifts from Low-Level Quantum Mechanics Calculations Using Machine Learning;Journal of Chemical Theory and Computation;2024-02-08

2. A simple semiempirical model for the static polarizability of ions;Chinese Physics B;2023-07-01

3. Exploring Bethe–Salpeter Excited-State Dipoles: The Challenging Case of Increasingly Long Push–Pull Oligomers;The Journal of Physical Chemistry Letters;2023-04-12

4. The performance of CCSD(T) for the calculation of dipole moments in diatomics;Physical Chemistry Chemical Physics;2023

5. Optical two-dimensional coherent spectroscopy of cold atoms;Optics Letters;2022-12-13