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psi4

  • Description

    Psi4 is an open-source suite of ab initio quantum chemistry programs designed for efficient, high-accuracy simulations of molecular properties. We routinely perform computations with >2500 basis functions on multi-core machines.

  • Usage

    To list all executables provided by psi4, run: $ sbgrid-list psi4 Copy to clipboard

  • Installation

    Use the following command to install this title with the CLI client: $ sbgrid-cli install psi4 Copy to clipboard Available operating systems: Linux 64, OS X INTEL

  • Primary Citation*

    D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. D. Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, S. H. 3rd, A. Y. Sokolov, K. Patkowski, D. A. 3rd, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill. 2020. Psi4 1.4: Open-source software for high-throughput quantum chemistry. The Journal of chemical physics. 152(18): 184108.


    • *Full citation information available through

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