Forte: A suite of advanced multireference quantum chemistry methods.

Autor: Evangelista FA; Department of Chemistry and Cherry Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA., Li C; Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, China., Verma P; Department of Chemistry and Cherry Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA., Hannon KP; Department of Chemistry and Cherry Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA., Schriber JB; Department of Chemistry and Cherry Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA.; Department of Chemistry and Biochemistry, Iona University, New Rochelle, New York 10801, USA., Zhang T; Department of Chemistry and Cherry Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA., Cai C; Department of Chemistry and Cherry Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA., Wang S; Department of Chemistry and Cherry Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA., He N; Department of Chemistry and Cherry Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA., Stair NH; Department of Chemistry and Cherry Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA., Huang M; Department of Chemistry and Cherry Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA., Huang R; Department of Chemistry and Cherry Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA., Misiewicz JP; Department of Chemistry and Cherry Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA., Li S; Department of Chemistry and Cherry Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA., Marin K; Department of Chemistry and Cherry Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA., Zhao Z; Department of Chemistry and Cherry Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA., Burns LA; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2024 Aug 14; Vol. 161 (6).

Intruder-free cumulant-truncated driven similarity renormalization group second-order multireference perturbation theory.

Autor: Li S; Department of Chemistry and Cherry Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA., Misiewicz JP; Department of Chemistry and Cherry Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA., Evangelista FA; Department of Chemistry and Cherry Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2023 Sep 21; Vol. 159 (11).

Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs.

Autor: Smith DGA; Molecular Sciences Software Institute, Blacksburg, Virginia 24060, USA., Lolinco AT; Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA., Glick ZL; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA., Lee J; Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA., Alenaizan A; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA., Barnes TA; Molecular Sciences Software Institute, Blacksburg, Virginia 24060, USA., Borca CH; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA., Di Remigio R; Department of Chemistry, Centre for Theoretical and Computational Chemistry, UiT, The Arctic University of Norway, N-9037 Tromsø, Norway., Dotson DL; Open Force Field Initiative, University of Colorado Boulder, Boulder, Colorado 80309, USA., Ehlert S; Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Universität Bonn, Beringstraße 4, D-53115 Bonn, Germany., Heide AG; Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA., Herbst MF; Applied and Computational Mathematics, RWTH Aachen University, Schinkelstr. 2, 52062 Aachen, Germany., Hermann J; FU Berlin, Department of Mathematics and Computer Science, 14195 Berlin, Germany., Hicks CB; Department of Chemistry, Stanford University, Stanford, California 94305, USA., Horton JT; Department of Chemistry, Lancaster University, Lancaster LA1 4YW, United Kingdom., Hurtado AG; Institute for Advanced Computational Science, Stony Brook University, Stony Brook, New York 11794-5250, USA., Kraus P; School of Molecular and Life Sciences, Curtin University, GPO Box U1987, Perth 6845, WA, Australia., Kruse H; Institute of Biophysics of the Czech Academy of Sciences, Královopolská 135, 612 65 Brno, Czech Republic., Lee SJR; California Institute of Technology, Pasadena, California 91125, USA., Misiewicz JP; Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA., Naden LN; Molecular Sciences Software Institute, Blacksburg, Virginia 24060, USA., Ramezanghorbani F; Department of Chemistry, University of Florida, Gainesville, Florida 32611, USA., Scheurer M; Interdisciplinary Center for Scientific Computing, Heidelberg University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany., Schriber JB; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA., Simmonett AC; Laboratory of Computational Biology, National Institutes of Health-National Heart, Lung and Blood Institute, Bethesda, Maryland 20892, USA., Steinmetzer J; Institute of Physical Chemistry, Friedrich Schiller University Jena, Jena, Germany., Wagner JR; Open Force Field Initiative, University of Colorado Boulder, Boulder, Colorado 80309, USA., Ward L; Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, USA., Welborn M; Molecular Sciences Software Institute, Blacksburg, Virginia 24060, USA., Altarawy D; Molecular Sciences Software Institute, Blacksburg, Virginia 24060, USA., Anwar J; Department of Chemistry, Lancaster University, Lancaster LA1 4YW, United Kingdom., Chodera JD; Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, New York 10065, USA., Dreuw A; Interdisciplinary Center for Scientific Computing, Heidelberg University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany., Kulik HJ; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA., Liu F; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA., Martínez TJ; Department of Chemistry, Stanford University, Stanford, California 94305, USA., Matthews DA; The Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, Texas 78712, USA., Schaefer HF 3rd; Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA., Šponer J; Institute of Biophysics of the Czech Academy of Sciences, Královopolská 135, 612 65 Brno, Czech Republic., Turney JM; Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA., Wang LP; Department of Chemistry, University of California Davis, Davis, California 95616, USA., De Silva N; Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA., King RA; Department of Chemistry, Bethel University, St. Paul, Minnesota 55112, USA., Stanton JF; Quantum Theory Project, The University of Florida, 2328 New Physics Building, Gainesville, Florida 32611-8435, USA., Gordon MS; Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50011, USA., Windus TL; Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50011, USA., Sherrill CD; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA., Burns LA; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2021 Nov 28; Vol. 155 (20), pp. 204801.

Reduced Density Matrix Cumulants: The Combinatorics of Size-Consistency and Generalized Normal Ordering.

Autor: Misiewicz JP; 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: Journal of chemical theory and computation [J Chem Theory Comput] 2020 Oct 13; Vol. 16 (10), pp. 6150-6164. Date of Electronic Publication: 2020 Sep 15.

Sulfurous and sulfonic acids: Predicting the infrared spectrum and setting the surface straight.

Autor: Misiewicz JP; Department of Chemistry, University of Georgia, Athens, Georgia 30602, USA., Moore KB 3rd; Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne, Illinois 60439, USA., Franke PR; Department of Chemistry, University of Georgia, Athens, Georgia 30602, USA., Morgan WJ; Department of Chemistry, University of Georgia, Athens, Georgia 30602, USA., Turney JM; Department of Chemistry, University of Georgia, Athens, Georgia 30602, USA., Douberly GE; Department of Chemistry, University of Georgia, Athens, Georgia 30602, USA., Schaefer HF 3rd; Department of Chemistry, University of Georgia, Athens, Georgia 30602, USA.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2020 Jan 14; Vol. 152 (2), pp. 024302.