Calculation of Chemical Reaction Barrier Heights by Multiconfiguration Pair-Density Functional Theory with Correlated Participating Orbitals-Reference-Cited by-同舟云学术

Calculation of Chemical Reaction Barrier Heights by Multiconfiguration Pair-Density Functional Theory with Correlated Participating Orbitals

Published:2019-10-14 Issue:45 Volume:123 Page:9809-9817
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Sand Andrew M.¹²^ORCID,Kidder Katherine M.¹^ORCID,Truhlar Donald G.¹^ORCID,Gagliardi Laura¹^ORCID

Affiliation:

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

2. Department of Chemistry and Biochemistry, Butler University, Indianapolis, Indiana 46208, United States

Funder

Division of Chemistry

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.9b08134

Reference49 articles.

1. A computational chemist's guide to accurate thermochemistry for organic molecules

2. Do supra-antara paths really exist for 2 + 2 cycloaddition reactions? Analytical computation of the MC-SCF Hessians for transition states of ethylene with ethylene, singlet oxygen, and ketene

3. Size-consistent wave functions for nondynamical correlation energy: The valence active space optimized orbital coupled-cluster doubles model

4. Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications

5. Analytic Gradients for the Spin-Flip ORMAS-CI Method: Optimizing Minima, Saddle Points, and Conical Intersections

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