Reaching a Uniform Accuracy for Complex Molecular Systems: Long-Range-Corrected XYG3 Doubly Hybrid Density Functional-Reference-Cited by-同舟云学术

Reaching a Uniform Accuracy for Complex Molecular Systems: Long-Range-Corrected XYG3 Doubly Hybrid Density Functional

Published:2013-05-02 Issue:10 Volume:4 Page:1669-1675
ISSN:1948-7185
Container-title:The Journal of Physical Chemistry Letters
language:en
Short-container-title:J. Phys. Chem. Lett.

Author:

Zhang Igor Ying¹,Xu Xin¹

Affiliation:

1. Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, MOE Laboratory for Computational Physical Science, Collaborative Innovation Center of Chemistry for Energy Materials, Department of Chemistry, Fudan University, Shanghai 200433, China

Publisher

American Chemical Society (ACS)

Subject

General Materials Science,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jz400695u

Reference57 articles.

1. Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories

2. Challenges for Density Functional Theory

3. Inhomogeneous Electron Gas

4. Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem

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