Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

Author:

Parrish Robert M.1,Burns Lori A.1ORCID,Smith Daniel G. A.1,Simmonett Andrew C.2ORCID,DePrince A. Eugene3,Hohenstein Edward G.4ORCID,Bozkaya Uğur5,Sokolov Alexander Yu.6,Di Remigio Roberto7ORCID,Richard Ryan M.1,Gonthier Jérôme F.1,James Andrew M.8,McAlexander Harley R.8,Kumar Ashutosh8,Saitow Masaaki9,Wang Xiao8,Pritchard Benjamin P.1,Verma Prakash10,Schaefer Henry F.11ORCID,Patkowski Konrad12,King Rollin A.13ORCID,Valeev Edward F.8ORCID,Evangelista Francesco A.10,Turney Justin M.11,Crawford T. Daniel8ORCID,Sherrill C. David1ORCID

Affiliation:

1. 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

2. 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

3. Department of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida 32306-4390, United States

4. Department of Chemistry and Biochemistry, The City College of New York, New York, New York 10031, United States

5. Department of Chemistry, Hacettepe University, Ankara 06800, Turkey

6. Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, United States

7. Department of Chemistry, Centre for Theoretical and Computational Chemistry, UiT, The Arctic University of Norway, N-9037 Tromsø, Norway

8. Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, United States

9. Department of Chemistry and Research Center for Smart Molecules, Rikkyo University, 3-34-1 Nishi-ikebukuro, Toshima-ku, Tokyo 171-8501, Japan

10. Department of Chemistry, Emory University, Atlanta, Georgia 30322, United States

11. Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, United States

12. Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849, United States

13. Department of Chemistry, Bethel University, St. Paul, Minnesota 55112, United States

Funder

Division of Chemistry

Schweizerischer Nationalfonds zur F?rderung der Wissenschaftlichen Forschung

Norges Forskningsr?d

Basic Energy Sciences

European Cooperation in Science and Technology

U.S. Department of Defense

Division of Advanced Cyberinfrastructure

T?rkiye Bilimsel ve Teknolojik Arastirma Kurumu

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Reference195 articles.

1. It's not too late to join!

2. Valeev, E. F.; Fermann, J. T.Libint: A high-perforrmance library for computing Gaussian integrals in quantum mechanics; 2017.https://github.com/evaleev/libint(accessed May 8, 2017).

3. Kaliman, I. A.; Slipchenko, L. V.libefp;http://libefp.github.io(accessed May 8, 2017) .

4. LIBEFP: A new parallel implementation of the effective fragment potential method as a portable software library

5. Wouters, S.CheMPS2: A Spin-Adapted Implementation of DMRG for ab initio Quantum Chemistry.http://github.com/SebWouters/CheMPS2(accessed May 8, 2017) .

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