Dual-Level Method for Estimating Multistructural Partition Functions with Torsional Anharmonicity-Reference-Cited by-同舟云学术

Dual-Level Method for Estimating Multistructural Partition Functions with Torsional Anharmonicity

Published:2017-05-17 Issue:6 Volume:13 Page:2511-2522
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Bao Junwei Lucas¹,Xing Lili¹,Truhlar Donald G.¹^ORCID

Affiliation:

1. Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States

Funder

Basic Energy Sciences

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b00232

Reference81 articles.

1. Self-Consistent Equations Including Exchange and Correlation Effects

2. Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics

3. Scaling all correlation energy in perturbation theory calculations of bond energies and barrier heights

4. Gaussian‐2 theory for molecular energies of first‐ and second‐row compounds

5. A complete basis set model chemistry. VI. Use of density functional geometries and frequencies

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