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    • Psi4
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    3 results in Psi4 in Keywords: Psi4

    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    Extrapolating DFT Towards the Complete Basis Set Limit: Lessons from the PBE Family of Functionals

    , Authors: Peter Kraus
    Version 2 posted 28 May 2021
    1,265
    Downloads
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    Basis Set Extrapolations for Density Functional Theory

    , Authors: Peter Kraus
    Version 1 posted 06 July 2020
    995
    Downloads
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

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

    , Authors: Daniel Smith, Lori A Burns, Dominic A. Sirianni, Daniel R. Nascimento, Ashutosh Kumar, Andrew M. James, Jeffrey B. Schriber, Tianyuan Zhang, Boyi Zhang, Adam S. Abbott, Eric Berquist, Marvin H. Lechner, Leonardo dos Anjos Cunha, Alexander G. Heide, Rollin A. King, Andrew C. Simmonett, Justin M. Turney, Henry F. Schaefer, Francesco A. Evangelista, A. Eugene DePrince, T. Daniel Crawford, Konrad Patkowski, C. David Sherrill
    Version 1 posted 03 January 2018
    1,990
    Downloads
    1
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