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Automatic Differentiation for Explicitly Correlated MP2.

Autor: Mitchell EC; Department of Chemistry, University of Georgia, 302 East Campus Road, Athens, Georgia 30602, United States.; Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, United States., Turney JM; Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, United States., Schaefer HF 3rd; Department of Chemistry, University of Georgia, 302 East Campus Road, Athens, Georgia 30602, United States.; Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, United States.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2024 Oct 08; Vol. 20 (19), pp. 8529-8538. Date of Electronic Publication: 2024 Sep 23.

Accurate and efficient open-source implementation of domain-based local pair natural orbital (DLPNO) coupled-cluster theory using a t1-transformed Hamiltonian.

Autor: Jiang A; Center for Computational Quantum Chemistry, Department of Chemistry, University of Georgia, Athens, Georgia 30602, USA., Glick ZL; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA., Poole D; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA., Turney JM; Center for Computational Quantum Chemistry, Department of Chemistry, University of Georgia, Athens, Georgia 30602, USA., Sherrill CD; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA., Schaefer HF 3rd; Center for Computational Quantum Chemistry, Department of Chemistry, University of Georgia, Athens, Georgia 30602, USA.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2024 Aug 28; Vol. 161 (8).

Ethynyl Radical Hydrogen Abstraction Energetics and Kinetics Utilizing High-Level Theory.

Autor: Olive LN; Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, United States., Heide AD; Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, United States., Turney JM; Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, United States., Schaefer HF 3rd; Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, United States.

Publikováno v: ACS earth & space chemistry [ACS Earth Space Chem] 2024 Jul 03; Vol. 8 (7), pp. 1349-1358. Date of Electronic Publication: 2024 Jul 03 (Print Publication: 2024).

A wealth of structures for the Ge 2 H 2 ⁺ radical cation: comparison of theory and experiment.

Autor: Poncelet EJ; Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA. ccq@uga.edu., Mull HF; Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA. ccq@uga.edu., Abate Y; Department of Physics and Astronomy, University of Georgia, Athens, Georgia., Robinson GH; Department of Chemistry, University of Georgia, Athens, Georgia 30602, USA., Douberly GE; Department of Chemistry, University of Georgia, Athens, Georgia 30602, USA., Turney JM; Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA. ccq@uga.edu., Schaefer HF 3rd; Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA. ccq@uga.edu.

Publikováno v: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2024 Apr 24; Vol. 26 (16), pp. 12444-12452. Date of Electronic Publication: 2024 Apr 24.