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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 113, 2015 - Issue 2
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Research Article

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Yihan ShaoQ-Chem Inc, Pleasanton, CA, USAView further author information
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Zhengting GanQ-Chem Inc, Pleasanton, CA, USAView further author information
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Evgeny EpifanovskyQ-Chem Inc, Pleasanton, CA, USA;Department of Chemistry, University of Southern California, Los Angeles, CA, USA;Department of Chemistry, University of California, Berkeley, CA, USAView further author information
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Andrew T.B. GilbertResearch School of Chemistry, Australian National University, Canberra, AustraliaView further author information
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Michael WormitInterdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Heidelberg, GermanyView further author information
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Joerg KussmannDepartment of Chemistry, University of Munich (LMU), München, GermanyView further author information
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Adrian W. LangeDepartment of Chemistry and Biochemistry, The Ohio State University, Columbus, OH, USAView further author information
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Andrew BehnDepartment of Chemistry, University of California, Berkeley, CA, USAView further author information
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Jia DengResearch School of Chemistry, Australian National University, Canberra, AustraliaView further author information
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Xintian FengDepartment of Chemistry, University of Southern California, Los Angeles, CA, USAView further author information
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Debashree GhoshDepartment of Chemistry, University of Southern California, Los Angeles, CA, USAView further author information
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Matthew GoldeyDepartment of Chemistry, University of California, Berkeley, CA, USAView further author information
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Paul R. HornDepartment of Chemistry, University of California, Berkeley, CA, USAView further author information
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Leif D. JacobsonDepartment of Chemistry and Biochemistry, The Ohio State University, Columbus, OH, USAView further author information
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Ilya KalimanDepartment of Chemistry, Purdue University, West Lafayette, IN, USAView further author information
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Rustam Z. KhaliullinDepartment of Chemistry, University of California, Berkeley, CA, USAView further author information
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Tomasz KuśDepartment of Chemistry, University of Southern California, Los Angeles, CA, USAView further author information
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Arie LandauDepartment of Chemistry, University of Southern California, Los Angeles, CA, USAView further author information
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Jie LiuDepartment of Chemistry, Xiamen University, Xiamen, China;Department of Chemistry and Biochemistry, The Ohio State University, Columbus, OH, USAView further author information
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Emil I. ProynovQ-Chem Inc, Pleasanton, CA, USAView further author information
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Young Min RheeDepartment of Chemistry, University of California, Berkeley, CA, USAView further author information
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Ryan M. RichardDepartment of Chemistry and Biochemistry, The Ohio State University, Columbus, OH, USAView further author information
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Mary A. RohrdanzDepartment of Chemistry and Biochemistry, The Ohio State University, Columbus, OH, USAView further author information
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Ryan P. SteeleDepartment of Chemistry, The University of Utah, Salt Lake City, UT, USAView further author information
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Eric J. SundstromDepartment of Chemistry, University of California, Berkeley, CA, USAView further author information
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H. Lee Woodcock IIIDepartment of Chemistry, University of South Florida, Tampa, FL, USAView further author information
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Paul M. ZimmermanDepartment of Chemistry, University of California, Berkeley, CA, USA;Department of Chemistry, University of Michigan, Ann Arbor, MI, USAView further author information
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Dmitry ZuevDepartment of Chemistry, University of Southern California, Los Angeles, CA, USAView further author information
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Ben AlbrechtDepartment of Chemistry, University of Pittsburgh, Pittsburgh, PA, USAView further author information
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Ethan AlguireDepartment of Chemistry, University of Pennsylvania, Philadelphia, PA, USAView further author information
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Brian AustinDepartment of Chemistry, University of California, Berkeley, CA, USAView further author information
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Gregory J. O. BeranDepartment of Chemistry, University of California, Riverside, CA, USAView further author information
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Yves A. BernardDepartment of Chemistry, University of Southern California, Los Angeles, CA, USAView further author information
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Eric BerquistQ-Chem Inc, Pleasanton, CA, USAView further author information
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Kai BrandhorstDepartment of Chemistry, University of California, Berkeley, CA, USAView further author information
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Ksenia B. BravayaDepartment of Chemistry, University of Southern California, Los Angeles, CA, USAView further author information
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Shawn T. BrownQ-Chem Inc, Pleasanton, CA, USAView further author information
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David CasanovaDepartment of Chemistry, University of California, Berkeley, CA, USA;IKERBASQUE - Basque Foundation for Science & Donostia International Physics Center (DIPC) & Kimika Fakultatea, Euskal Herriko Unibertsitatea (UPV/EHU), Donostia, SpainView further author information
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Chun-Min ChangQ-Chem Inc, Pleasanton, CA, USAView further author information
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Yunqing ChenDepartment of Chemistry, University of Michigan, Ann Arbor, MI, USAView further author information
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Siu Hung ChienQ-Chem Inc, Pleasanton, CA, USAView further author information
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Kristina D. ClosserQ-Chem Inc, Pleasanton, CA, USAView further author information
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Deborah L. CrittendenResearch School of Chemistry, Australian National University, Canberra, AustraliaView further author information
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Michael DiedenhofenCOSMOlogic GmbH & Co. KG, Leverkusen, GermanyView further author information
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Robert A. DiStasio Jr.Department of Chemistry, University of California, Berkeley, CA, USAView further author information
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Hainam DoSchool of Chemistry, The University of Nottingham, Nottingham, United KingdomView further author information
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Anthony D. DutoiDepartment of Chemistry, University of the Pacific, Stockton, CA, USAView further author information
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Richard G. EdgarDepartment of Chemistry and Chemical Biology, Harvard University, Cambridge, MA, USAView further author information
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Shervin FatehiDepartment of Chemistry, University of Pennsylvania, Philadelphia, PA, USA;Department of Chemistry, The University of Utah, Salt Lake City, UT, USAView further author information
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Laszlo Fusti-MolnarQ-Chem Inc, Pleasanton, CA, USAView further author information
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An GhyselsComputational Biophysics Section, Heart, Lung, and Blood Institute, National Institutes of Health, Bethesda, MD, USAView further author information
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Anna Golubeva-ZadorozhnayaDepartment of Chemistry, University of Southern California, Los Angeles, CA, USAView further author information
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Joseph GomesDepartment of Chemistry, University of California, Berkeley, CA, USAView further author information
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Magnus W.D. Hanson-HeineSchool of Chemistry, The University of Nottingham, Nottingham, United KingdomView further author information
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Philipp H.P. HarbachInterdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Heidelberg, GermanyView further author information
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Andreas W. HauserDepartment of Chemistry, University of California, Berkeley, CA, USAView further author information
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Edward G. HohensteinSchool of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA, USAView further author information
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Zachary C. HoldenDepartment of Chemistry and Biochemistry, The Ohio State University, Columbus, OH, USAView further author information
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Thomas-C. JagauDepartment of Chemistry, University of Southern California, Los Angeles, CA, USAView further author information
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Hyunjun JiGraduate School of EEWS, KAIST, Daejeon, Republic of KoreaView further author information
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Benjamin KadukDepartment of Chemistry, Massachusetts Institute of Technology, Cambridge, MA, USAView further author information
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Kirill KhistyaevDepartment of Chemistry, University of Southern California, Los Angeles, CA, USAView further author information
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Jaehoon KimGraduate School of EEWS, KAIST, Daejeon, Republic of KoreaView further author information
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Jihan KimDepartment of Chemistry, University of California, Berkeley, CA, USAView further author information
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Rollin A. KingDepartment of Chemistry, Bethel University, St. Paul, MN, USAView further author information
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Phil KlunzingerWavefunction Inc., Irvine, CA, USAView further author information
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Dmytro KosenkovDepartment of Chemistry, Purdue University, West Lafayette, IN, USAView further author information
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Tim KowalczykDepartment of Chemistry, Massachusetts Institute of Technology, Cambridge, MA, USAView further author information
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Caroline M. KrauterInterdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Heidelberg, GermanyView further author information
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Ka Un LaoDepartment of Chemistry and Biochemistry, The Ohio State University, Columbus, OH, USAView further author information
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Adèle D. LaurentDepartment of Chemistry, University of Southern California, Los Angeles, CA, USAView further author information
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Keith V. LawlerDepartment of Chemistry, University of California, Berkeley, CA, USAView further author information
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Sergey V. LevchenkoDepartment of Chemistry, University of Southern California, Los Angeles, CA, USAView further author information
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Ching Yeh LinResearch School of Chemistry, Australian National University, Canberra, AustraliaView further author information
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Fenglai LiuQ-Chem Inc, Pleasanton, CA, USAView further author information
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Ester LivshitsThe Chaim Weizmann Institute of Chemistry, and the Fritz Haber Research Center for Molecular Dynamics, The Hebrew University of Jerusalem, Jerusalem, IsraelView further author information
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Rohini C. LochanDepartment of Chemistry, University of California, Berkeley, CA, USAView further author information
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Arne LuenserDepartment of Chemistry, University of Munich (LMU), München, GermanyView further author information
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Prashant ManoharDepartment of Chemistry, University of Southern California, Los Angeles, CA, USAView further author information
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Samuel F. ManzerDepartment of Chemistry, University of California, Berkeley, CA, USAView further author information
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Shan-Ping MaoDepartment of Physics, National Taiwan University, Taipei, TaiwanView further author information
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Narbe MardirossianDepartment of Chemistry, University of California, Berkeley, CA, USAView further author information
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Aleksandr V. MarenichDepartment of Chemistry, University of Minnesota, Minneapolis, MN, USAView further author information
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Simon A. MaurerDepartment of Chemistry, University of Munich (LMU), München, GermanyView further author information
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Nicholas J. MayhallDepartment of Chemistry, University of California, Berkeley, CA, USAView further author information
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Eric NeuscammanDepartment of Chemistry, University of California, Berkeley, CA, USAView further author information
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C. Melania OanaDepartment of Chemistry, University of Southern California, Los Angeles, CA, USAView further author information
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Roberto Olivares-AmayaDepartment of Chemistry and Chemical Biology, Harvard University, Cambridge, MA, USA;Department of Chemistry, Princeton University, Princeton, NJ, USAView further author information
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Darragh P. O’NeillResearch School of Chemistry, Australian National University, Canberra, AustraliaView further author information
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John A. ParkhillDepartment of Chemistry, University of California, Berkeley, CA, USAView further author information
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Trilisa M. PerrineDepartment of Chemistry, University of Michigan, Ann Arbor, MI, USAView further author information
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Roberto PeveratiDepartment of Chemistry, University of Minnesota, Minneapolis, MN, USA;Department of Chemistry, University of California, Berkeley, CA, USAView further author information
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Alexander ProciukDepartment of Chemistry, University of Michigan, Ann Arbor, MI, USAView further author information
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Dirk R. RehnInterdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Heidelberg, GermanyView further author information
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Edina RostaDepartment of Chemistry, University of Southern California, Los Angeles, CA, USAView further author information
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Nicholas J. RussQ-Chem Inc, Pleasanton, CA, USAView further author information
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Shaama M. SharadaDepartment of Chemistry, University of California, Berkeley, CA, USAView further author information
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Sandeep SharmaDepartment of Chemistry, Princeton University, Princeton, NJ, USAView further author information
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David W. SmallDepartment of Chemistry, University of California, Berkeley, CA, USAView further author information
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Alexander SodtDepartment of Chemistry, University of California, Berkeley, CA, USA;Computational Biophysics Section, Heart, Lung, and Blood Institute, National Institutes of Health, Bethesda, MD, USAView further author information
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Tamar SteinThe Chaim Weizmann Institute of Chemistry, and the Fritz Haber Research Center for Molecular Dynamics, The Hebrew University of Jerusalem, Jerusalem, IsraelView further author information
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David StückDepartment of Chemistry, University of California, Berkeley, CA, USAView further author information
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Yu-Chuan SuDepartment of Physics, National Taiwan University, Taipei, TaiwanView further author information
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Alex J.W. ThomDepartment of Chemistry, University of California, Berkeley, CA, USAView further author information
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Takashi TsuchimochiDepartment of Chemistry, Massachusetts Institute of Technology, Cambridge, MA, USAView further author information
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Vitalii VanovschiDepartment of Chemistry, University of Southern California, Los Angeles, CA, USAView further author information
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Leslie VogtDepartment of Chemistry and Chemical Biology, Harvard University, Cambridge, MA, USAView further author information
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Oleg VydrovDepartment of Chemistry, Massachusetts Institute of Technology, Cambridge, MA, USAView further author information
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Tao WangDepartment of Chemistry, University of Southern California, Los Angeles, CA, USAView further author information
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Mark A. WatsonDepartment of Chemistry, Princeton University, Princeton, NJ, USA;Department of Chemistry and Chemical Biology, Harvard University, Cambridge, MA, USAView further author information
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Jan WenzelInterdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Heidelberg, GermanyView further author information
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Alec WhiteDepartment of Chemistry, University of California, Berkeley, CA, USAView further author information
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Christopher F. WilliamsDepartment of Chemistry and Biochemistry, The Ohio State University, Columbus, OH, USAView further author information
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Jun YangDepartment of Chemistry, Princeton University, Princeton, NJ, USAView further author information
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Sina YeganehDepartment of Chemistry, Massachusetts Institute of Technology, Cambridge, MA, USAView further author information
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Shane R. YostDepartment of Chemistry, University of California, Berkeley, CA, USA;Department of Chemistry, Massachusetts Institute of Technology, Cambridge, MA, USAView further author information
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Zhi-Qiang YouInstitute of Chemistry, Academia Sinica, Taipei, Taiwan;Department of Chemistry and Biochemistry, The Ohio State University, Columbus, OH, USAView further author information
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Igor Ying ZhangDepartment of Chemistry, Fudan University, Shanghai, ChinaView further author information
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Xing ZhangDepartment of Chemistry and Biochemistry, The Ohio State University, Columbus, OH, USAView further author information
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Yan ZhaoDepartment of Chemistry, University of Minnesota, Minneapolis, MN, USAView further author information
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Bernard R. BrooksSchool of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA, USAView further author information
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Garnet K.L. ChanDepartment of Chemistry, Princeton University, Princeton, NJ, USAView further author information
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Daniel M. ChipmanRadiation Laboratory, University of Notre Dame, Notre Dame, IN, USAView further author information
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Christopher J. CramerDepartment of Chemistry, University of Minnesota, Minneapolis, MN, USAView further author information
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William A. Goddard IIIMaterials and Process Simulation Center, California Institute of Technology, Pasadena, CA, USAView further author information
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Mark S. GordonDepartment of Chemistry, Iowa State University, Ames, IA, USAView further author information
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Warren J. HehreWavefunction Inc., Irvine, CA, USAView further author information
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Andreas KlamtCOSMOlogic GmbH & Co. KG, Leverkusen, GermanyView further author information
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Henry F. Schaefer IIIDepartment of Chemistry, University of Georgia, Athens, GA, USAView further author information
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Michael W. SchmidtDepartment of Chemistry, Iowa State University, Ames, IA, USAView further author information
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C. David SherrillSchool of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA, USAView further author information
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Donald G. TruhlarDepartment of Chemistry, University of Minnesota, Minneapolis, MN, USAView further author information
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Arieh WarshelDepartment of Chemistry, University of Southern California, Los Angeles, CA, USAView further author information
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Xin XuDepartment of Chemistry, Fudan University, Shanghai, ChinaView further author information
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Alán Aspuru-GuzikDepartment of Chemistry and Chemical Biology, Harvard University, Cambridge, MA, USAView further author information
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Roi BaerThe Chaim Weizmann Institute of Chemistry, and the Fritz Haber Research Center for Molecular Dynamics, The Hebrew University of Jerusalem, Jerusalem, IsraelView further author information
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Alexis T. BellDepartment of Chemistry, University of California, Berkeley, CA, USAView further author information
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Nicholas A. BesleySchool of Chemistry, The University of Nottingham, Nottingham, United KingdomView further author information
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Jeng-Da ChaiDepartment of Physics, National Taiwan University, Taipei, TaiwanView further author information
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Andreas DreuwInterdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Heidelberg, GermanyView further author information
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Barry D. DunietzDepartment of Chemistry and Biochemistry, Kent State University, Kent, OH, USAView further author information
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Thomas R. FurlaniCenter for Computational Research, SUNY at Buffalo, Buffalo, NY, USAView further author information
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Steven R. GwaltneyDepartment of Chemistry, Mississippi State University, Mississippi State, MS, USAView further author information
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Chao-Ping HsuInstitute of Chemistry, Academia Sinica, Taipei, TaiwanView further author information
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Yousung JungGraduate School of EEWS, KAIST, Daejeon, Republic of KoreaView further author information
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Jing KongQ-Chem Inc, Pleasanton, CA, USAView further author information
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Daniel S. LambrechtQ-Chem Inc, Pleasanton, CA, USAView further author information
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WanZhen LiangDepartment of Chemistry, Xiamen University, Xiamen, ChinaView further author information
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Christian OchsenfeldDepartment of Chemistry, University of Munich (LMU), München, GermanyView further author information
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Vitaly A. RassolovDepartment of Chemistry and Biochemistry, University of South Carolina, Columbia, SC, USAView further author information
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Lyudmila V. SlipchenkoDepartment of Chemistry, Purdue University, West Lafayette, IN, USAView further author information
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Joseph E. SubotnikDepartment of Chemistry, University of Pennsylvania, Philadelphia, PA, USAView further author information
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Troy Van VoorhisDepartment of Chemistry, Massachusetts Institute of Technology, Cambridge, MA, USAView further author information
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John M. HerbertDepartment of Chemistry and Biochemistry, The Ohio State University, Columbus, OH, USAView further author information
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Anna I. KrylovDepartment of Chemistry, University of Southern California, Los Angeles, CA, USAView further author information
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Peter M.W. GillResearch School of Chemistry, Australian National University, Canberra, AustraliaView further author information
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Martin Head-GordonDepartment of Chemistry, University of California, Berkeley, CA, USACorrespondence[email protected]
View further author information
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Pages 184-215 | Received 29 May 2014, Accepted 01 Aug 2014, Published online: 03 Sep 2014
 
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Abstract

A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller–Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly correlated Cr2 dimer, exploring zeolite-catalysed ethane dehydrogenation, energy decomposition analysis of a charged ter-molecular complex arising from glycerol photoionisation, and natural transition orbitals for a Frenkel exciton state in a nine-unit model of a self-assembling nanotube.

Acknowledgements

Several co-authors of this paper (E. Epifanovsky, Z. Gan, A.T.B. Gilbert, P.M.W. Gill, M. Head-Gordon, J.M. Herbert, A.I. Krylov, Y. Shao) are part-owners of Q-Chem, Inc.

Additional information

Funding

Electronic structure software development at Q-Chem has been supported during the period reviewed in this paper by SBIR grants from the National Institutes of Health [grant number 2R44GM073408], [grant number 2R44GM069255], [grant number 1R43GM086987], [grant number 2R44GM076847], [grant number 2R44GM081928], [grant number 2R44GM084555], [grant number 1R43GM096678], and from the Department of Energy [grant number DE-SC0011297]. In addition, the academic research groups that have contributed to Q-Chem have been supported within the US by grants from the Department of Energy, the National Science Foundation, and other Federal agencies, and by corresponding national agencies in other countries.

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