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Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development.

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Title: Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development.
Authors: Smith DGA; 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 , United States., Burns LA; 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 , United States., Sirianni DA; 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 , United States., Nascimento DR; Department of Chemistry and Biochemistry , Florida State University , Tallahassee , Florida 32306-4390 , United States., Kumar A; Department of Chemistry , Virginia Tech , Blacksburg , Virginia 24061 , United States., James AM; Department of Chemistry , Virginia Tech , Blacksburg , Virginia 24061 , United States., Schriber JB; Department of Chemistry , Emory University , Atlanta , Georgia 30322 , United States., Zhang T; Department of Chemistry , Emory University , Atlanta , Georgia 30322 , United States., Zhang B; Center for Computational Quantum Chemistry , University of Georgia , Athens , Georgia 30602 , United States., Abbott AS; Center for Computational Quantum Chemistry , University of Georgia , Athens , Georgia 30602 , United States., Berquist EJ; University of Pittsburgh , Pittsburgh , Pennsylvania 15260 , United States., Lechner MH; Department of Chemistry , Technical University of Munich , 80333 Munich , Germany., Cunha LA; The Technical Institute of Aeronautics , São José dos Campos , 12228-900 , Brazil., Heide AG; Department of Chemistry , Bethel University , St. Paul , Minnesota 55112 , United States., Waldrop JM; Department of Chemistry and Biochemistry , Auburn University , Auburn , Alabama 36849 , United States., Takeshita TY; Department of Chemistry , University of California Berkeley , Berkeley , California 94720 , United States., Alenaizan A; 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 , United States., Neuhauser D; Department of Chemistry and Biochemistry , University of California , Los Angeles , California 90095 , United States., King RA; Department of Chemistry , Bethel University , St. Paul , Minnesota 55112 , United States., Simmonett AC; National Institutes of Health - National Heart, Lung and Blood Institute , Laboratory of Computational Biology , 5635 Fishers Lane, T-900 Suite , Rockville , Maryland 20852 , United States., Turney JM; Center for Computational Quantum Chemistry , University of Georgia , Athens , Georgia 30602 , United States., Schaefer HF; Center for Computational Quantum Chemistry , University of Georgia , Athens , Georgia 30602 , United States., Evangelista FA; Department of Chemistry , Emory University , Atlanta , Georgia 30322 , United States., DePrince AE 3rd; Department of Chemistry and Biochemistry , Florida State University , Tallahassee , Florida 32306-4390 , United States., Crawford TD; Department of Chemistry , Virginia Tech , Blacksburg , Virginia 24061 , United States., Patkowski K; Department of Chemistry and Biochemistry , Auburn University , Auburn , Alabama 36849 , United States., 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 , United States.
Source: Journal of chemical theory and computation [J Chem Theory Comput] 2018 Jul 10; Vol. 14 (7), pp. 3504-3511. Date of Electronic Publication: 2018 Jun 11.
Publication Type: Journal Article
Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-9626 (Electronic) Linking ISSN: 15499618 NLM ISO Abbreviation: J Chem Theory Comput Subsets: PubMed not MEDLINE
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  Data: Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development.
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  Data: <searchLink fieldCode="AU" term="%22Smith+DGA%22">Smith DGA</searchLink>; 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 , United States.<br /><searchLink fieldCode="AU" term="%22Burns+LA%22">Burns LA</searchLink>; 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 , United States.<br /><searchLink fieldCode="AU" term="%22Sirianni+DA%22">Sirianni DA</searchLink>; 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 , United States.<br /><searchLink fieldCode="AU" term="%22Nascimento+DR%22">Nascimento DR</searchLink>; Department of Chemistry and Biochemistry , Florida State University , Tallahassee , Florida 32306-4390 , United States.<br /><searchLink fieldCode="AU" term="%22Kumar+A%22">Kumar A</searchLink>; Department of Chemistry , Virginia Tech , Blacksburg , Virginia 24061 , United States.<br /><searchLink fieldCode="AU" term="%22James+AM%22">James AM</searchLink>; Department of Chemistry , Virginia Tech , Blacksburg , Virginia 24061 , United States.<br /><searchLink fieldCode="AU" term="%22Schriber+JB%22">Schriber JB</searchLink>; Department of Chemistry , Emory University , Atlanta , Georgia 30322 , United States.<br /><searchLink fieldCode="AU" term="%22Zhang+T%22">Zhang T</searchLink>; Department of Chemistry , Emory University , Atlanta , Georgia 30322 , United States.<br /><searchLink fieldCode="AU" term="%22Zhang+B%22">Zhang B</searchLink>; Center for Computational Quantum Chemistry , University of Georgia , Athens , Georgia 30602 , United States.<br /><searchLink fieldCode="AU" term="%22Abbott+AS%22">Abbott AS</searchLink>; Center for Computational Quantum Chemistry , University of Georgia , Athens , Georgia 30602 , United States.<br /><searchLink fieldCode="AU" term="%22Berquist+EJ%22">Berquist EJ</searchLink>; University of Pittsburgh , Pittsburgh , Pennsylvania 15260 , United States.<br /><searchLink fieldCode="AU" term="%22Lechner+MH%22">Lechner MH</searchLink>; Department of Chemistry , Technical University of Munich , 80333 Munich , Germany.<br /><searchLink fieldCode="AU" term="%22Cunha+LA%22">Cunha LA</searchLink>; The Technical Institute of Aeronautics , São José dos Campos , 12228-900 , Brazil.<br /><searchLink fieldCode="AU" term="%22Heide+AG%22">Heide AG</searchLink>; Department of Chemistry , Bethel University , St. Paul , Minnesota 55112 , United States.<br /><searchLink fieldCode="AU" term="%22Waldrop+JM%22">Waldrop JM</searchLink>; Department of Chemistry and Biochemistry , Auburn University , Auburn , Alabama 36849 , United States.<br /><searchLink fieldCode="AU" term="%22Takeshita+TY%22">Takeshita TY</searchLink>; Department of Chemistry , University of California Berkeley , Berkeley , California 94720 , United States.<br /><searchLink fieldCode="AU" term="%22Alenaizan+A%22">Alenaizan A</searchLink>; 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 , United States.<br /><searchLink fieldCode="AU" term="%22Neuhauser+D%22">Neuhauser D</searchLink>; Department of Chemistry and Biochemistry , University of California , Los Angeles , California 90095 , United States.<br /><searchLink fieldCode="AU" term="%22King+RA%22">King RA</searchLink>; Department of Chemistry , Bethel University , St. Paul , Minnesota 55112 , United States.<br /><searchLink fieldCode="AU" term="%22Simmonett+AC%22">Simmonett AC</searchLink>; National Institutes of Health - National Heart, Lung and Blood Institute , Laboratory of Computational Biology , 5635 Fishers Lane, T-900 Suite , Rockville , Maryland 20852 , United States.<br /><searchLink fieldCode="AU" term="%22Turney+JM%22">Turney JM</searchLink>; Center for Computational Quantum Chemistry , University of Georgia , Athens , Georgia 30602 , United States.<br /><searchLink fieldCode="AU" term="%22Schaefer+HF%22">Schaefer HF</searchLink>; Center for Computational Quantum Chemistry , University of Georgia , Athens , Georgia 30602 , United States.<br /><searchLink fieldCode="AU" term="%22Evangelista+FA%22">Evangelista FA</searchLink>; Department of Chemistry , Emory University , Atlanta , Georgia 30322 , United States.<br /><searchLink fieldCode="AU" term="%22DePrince+AE+3rd%22">DePrince AE 3rd</searchLink>; Department of Chemistry and Biochemistry , Florida State University , Tallahassee , Florida 32306-4390 , United States.<br /><searchLink fieldCode="AU" term="%22Crawford+TD%22">Crawford TD</searchLink>; Department of Chemistry , Virginia Tech , Blacksburg , Virginia 24061 , United States.<br /><searchLink fieldCode="AU" term="%22Patkowski+K%22">Patkowski K</searchLink>; Department of Chemistry and Biochemistry , Auburn University , Auburn , Alabama 36849 , United States.<br /><searchLink fieldCode="AU" term="%22Sherrill+CD%22">Sherrill CD</searchLink>; 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 , United States.
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