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Pericyclic reaction benchmarks: hierarchical computations targeting CCSDT(Q)/CBS and analysis of DFT performance

Journal Article · · Physical Chemistry Chemical Physics. PCCP
DOI:https://doi.org/10.1039/D2CP02234F· OSTI ID:1877452
 [1];  [1];  [2];  [2];  [3];  [2];  [1];  [4]
  1. Department of Theoretical Chemistry, Amsterdam Institute of Molecular and Life Sciences (AIMMS), Amsterdam Center for Multiscale Modeling (ACMM), Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands
  2. Center for Computational Quantum Chemistry, University of Georgia, Athens, GA 30602, USA
  3. Center for Computational Quantum Chemistry, University of Georgia, Athens, GA 30602, USA, Allen Heritage Foundation, Dickson, TN 37055, USA
  4. Department of Theoretical Chemistry, Amsterdam Institute of Molecular and Life Sciences (AIMMS), Amsterdam Center for Multiscale Modeling (ACMM), Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands, Institute for Molecules and Materials (IMM), Radboud University, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands
+ Show Author Affiliations

A hierarchical ab initio benchmark up to CCSDT(Q)/CBS in combination with a DFT performance study reveals meta-hybrid M06-2X functional as the best performing functional for accurately describing pericyclic reactions.

Research Organization:
Univ. of Florida, Gainesville, FL (United States); Univ. of Georgia, Athens, GA (United States)
Sponsoring Organization:
USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
SC0018164; SC0018412
OSTI ID:
1877452
Alternate ID(s):
OSTI ID: 1904398
Journal Information:
Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 30 Vol. 24; ISSN 1463-9076; ISSN PPCPFQ
Publisher:
Royal Society of Chemistry (RSC)Copyright Statement
Country of Publication:
United Kingdom
Language:
English

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