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@qsimulate-open

QSimulate: Open source

Open sourced QSimulate programs for quantum chemistry.

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  1. bagel bagel Public

    Brilliantly Advanced General Electronic-structure Library

    C++ 98 43

  2. smith3 smith3 Public

    SMITH3 generates efficient code for CASPT2 nuclear gradient (and beyond)

    C++ 10 9

  3. zquatev zquatev Public

    Diagonalization of quaternionic matrices to yield symmetry-adapted eigenvectors.

    C++ 7 7

  4. smith2 smith2 Public

    Automated code generation program for general order CC and CC-F12 methods

    C++ 4 1

  5. libslater libslater Public

    Provides roots and weights for Rys-like quadrature in Slater/Yukawa integral evaluation

    C++ 3 1

  6. smith1 smith1 Public

    Stone-age program for arbitrary-order CC and CC-F12 (2007-2009)

    Python 2 1

Repositories

Showing 6 of 6 repositories
  • bagel Public

    Brilliantly Advanced General Electronic-structure Library

    qsimulate-open/bagel’s past year of commit activity
    C++ 98 GPL-3.0 43 31 0 Updated Apr 19, 2024
  • libslater Public

    Provides roots and weights for Rys-like quadrature in Slater/Yukawa integral evaluation

    qsimulate-open/libslater’s past year of commit activity
    C++ 3 LGPL-2.1 1 0 0 Updated Sep 15, 2020
  • smith1 Public

    Stone-age program for arbitrary-order CC and CC-F12 (2007-2009)

    qsimulate-open/smith1’s past year of commit activity
    Python 2 GPL-2.0 1 0 0 Updated Sep 15, 2020
  • smith2 Public

    Automated code generation program for general order CC and CC-F12 methods

    qsimulate-open/smith2’s past year of commit activity
    C++ 4 GPL-2.0 1 1 0 Updated Sep 15, 2020
  • zquatev Public

    Diagonalization of quaternionic matrices to yield symmetry-adapted eigenvectors.

    qsimulate-open/zquatev’s past year of commit activity
    C++ 7 7 0 0 Updated Sep 15, 2020
  • smith3 Public

    SMITH3 generates efficient code for CASPT2 nuclear gradient (and beyond)

    qsimulate-open/smith3’s past year of commit activity
    C++ 10 GPL-2.0 9 0 1 Updated May 20, 2019

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