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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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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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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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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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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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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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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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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]
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Pages 184-215 | Received 29 May 2014, Accepted 01 Aug 2014, Published online: 03 Sep 2014

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