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    70 repositories

    • std2

      Public
      std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DFT, and SF-Xs-TD-DFT)
      computational-chemistryquantum-chemistryexcited-statestd-dftspin-flipnonlinear-response
      Fortran
      •
      GNU Lesser General Public License v3.0
      •13•33•0•0•Updated Jan 9, 2025Jan 9, 2025

    • dxtb

      Public
      Efficient And Fully Differentiable Extended Tight-Binding
      automatic-differentiationpytorchtight-bindingcomputational-chemistryquantum-chemistry
      Python
      •
      Apache License 2.0
      •11•78•3•0•Updated Jan 9, 2025Jan 9, 2025

    • tad-mctc

      Public
      PyTorch Automatic Differentiation Utility for "tad" Projects.
      Python
      •
      Apache License 2.0
      •1•0•0•0•Updated Jan 8, 2025Jan 8, 2025

    • MindlessGen

      Public
      Mindless molecule generator in a Python package.
      Python
      •
      Apache License 2.0
      •3•22•22•1•Updated Jan 8, 2025Jan 8, 2025

    • tad-dftd4

      Public
      PyTorch Autodiff DFT-D4 Implementation.
      Python
      •
      Apache License 2.0
      •4•0•0•0•Updated Jan 7, 2025Jan 7, 2025

    • dxtb-feedstock

      Public
      A conda-smithy repository for dxtb.
      BSD 3-Clause "New" or "Revised" License
      •2•0•0•0•Updated Jan 2, 2025Jan 2, 2025

    • xtb

      Public
      Semiempirical Extended Tight-Binding Program Package
      tight-bindingcomputational-chemistryquantum-chemistryforce-fieldatomistic-simulations
      Fortran
      •
      GNU Lesser General Public License v3.0
      •149•604•178•7•Updated Dec 22, 2024Dec 22, 2024

    • simple-dftd3

      Public
      reimplementation of the DFT-D3 program
      Fortran
      •
      GNU Lesser General Public License v3.0
      •29•0•0•0•Updated Dec 20, 2024Dec 20, 2024

    • censo-feedstock

      Public
      A conda-smithy repository for censo.
      BSD 3-Clause "New" or "Revised" License
      •3•0•0•0•Updated Dec 17, 2024Dec 17, 2024

    • confrank

      Public
      ConfRank - Enhancing conformer ranking using pairwise training
      Python
      •
      Other
      •0•5•0•0•Updated Dec 17, 2024Dec 17, 2024

    • CENSO

      Public
      CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
      computational-chemistryquantum-chemistrynmr-spectroscopyoptical-rotation
      Python
      •
      GNU Lesser General Public License v3.0
      •12•26•5•2•Updated Dec 16, 2024Dec 16, 2024

    • tad-dftd3

      Public
      PyTorch Autodiff DFT-D3 Implementation.
      Python
      •
      Apache License 2.0
      •6•0•0•0•Updated Dec 15, 2024Dec 15, 2024

    • tad-multicharge

      Public
      PyTorch Autodiff Multicharge (Classical Charge Models).
      Python
      •
      Apache License 2.0
      •1•0•0•0•Updated Dec 15, 2024Dec 15, 2024

    • dftd4

      Public
      Generally Applicable Atomic-Charge Dependent London Dispersion Correction
      Fortran
      •
      GNU Lesser General Public License v3.0
      •50•19•0•0•Updated Dec 15, 2024Dec 15, 2024

    • qvSZP

      Public
      Tool for setting up an ORCA calculation using the atom-in-molecule adaptive q-vSZP basis set.
      Fortran
      •
      GNU General Public License v3.0
      •3•6•0•0•Updated Dec 13, 2024Dec 13, 2024

    • NumgradPy

      Public
      Calculates numerical derivates with ORCA for given input files - currently set up for use with the qvSZP input generator.
      dftderivativespython
      Python
      •
      GNU General Public License v3.0
      •1•1•0•0•Updated Dec 12, 2024Dec 12, 2024

    • crest

      Public
      Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
      Fortran
      •
      GNU Lesser General Public License v3.0
      •44•29•0•0•Updated Dec 11, 2024Dec 11, 2024

    • xtb_docs

      Public
      tight-bindingcomputational-chemistryquantum-chemistry
      Python
      •
      Creative Commons Attribution Share Alike 4.0 International
      •37•34•15•2•Updated Dec 11, 2024Dec 11, 2024

    • multicharge

      Public
      Electronegativity equilibration model for atomic partial charges
      computational-chemistry
      Fortran
      •
      Apache License 2.0
      •15•14•2•1•Updated Dec 2, 2024Dec 2, 2024

    • mpgrep

      Public
      Python script using the Materials Project REST API to compound and structure data from the Materials Project database, based on a given list of IDs.
      Python
      •
      MIT License
      •0•0•0•0•Updated Nov 28, 2024Nov 28, 2024

    • xtb-feedstock

      Public
      A conda-smithy repository for xtb.
      Shell
      •
      BSD 3-Clause "New" or "Revised" License
      •7•0•0•0•Updated Nov 25, 2024Nov 25, 2024

    • homebrew-qc

      Public
      Brew formulas for xtb and related quantum chemistry programs
      computational-chemistryquantum-chemistryhomebrew-tap
      Ruby
      •
      BSD 2-Clause "Simplified" License
      •5•7•5•1•Updated Nov 22, 2024Nov 22, 2024

    • QCxMS

      Public
      Quantum mechanic mass spectrometry calculation program
      Fortran
      •
      GNU Lesser General Public License v3.0
      •22•4•0•0•Updated Nov 20, 2024Nov 20, 2024

    • gcp

      Public
      Geometrical Counter-Poise Correction
      computational-chemistrycounterpoisefortran-package-manager
      Fortran
      •
      GNU Lesser General Public License v3.0
      •7•11•11•3•Updated Nov 19, 2024Nov 19, 2024

    • qcxms-feedstock

      Public
      A conda-smithy repository for qcxms.
      Shell
      •
      BSD 3-Clause "New" or "Revised" License
      •3•0•0•0•Updated Nov 15, 2024Nov 15, 2024

    • mctc-lib

      Public
      Modular computation tool chain library
      computational-chemistry
      Fortran
      •
      Apache License 2.0
      •18•17•6•1•Updated Nov 10, 2024Nov 10, 2024

    • wp12-teaching

      Public
      Resources for teaching quantum chemistry courses in Bonn
      Batchfile
      •
      Creative Commons Attribution Share Alike 4.0 International
      •0•4•0•0•Updated Oct 30, 2024Oct 30, 2024

    • CPCM-X

      Public
      Extended conductor-like polarizable continuum solvation model
      Fortran
      •
      GNU Lesser General Public License v3.0
      •7•18•5•5•Updated Oct 4, 2024Oct 4, 2024

    • benchmark-solvMPCONF196

      Public
      Geometries of the solvMPCONF196 benchmark set https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.27248
      Shell
      •0•1•0•0•Updated Sep 19, 2024Sep 19, 2024

    • DipCONFS-DipCONFL

      Public
      Geometries and electronic properties of the DipCONFS benchmark and DipCONFL data set.
      benchmarkdatasetcomputational-chemistry
      0•0•0•0•Updated Sep 12, 2024Sep 12, 2024