Quantum Chemistry Laboratory package
☆20Jun 22, 2022Updated 4 years ago
Alternatives and similar repositories for qcl
Users that are interested in qcl are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- C++ library for the implementation of tensor product calculations through a clean, concise user interface.☆26Aug 22, 2023Updated 3 years ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆19May 17, 2021Updated 5 years ago
- A versatile and easy to use Quantum Chemistry Computational Software☆11Apr 28, 2021Updated 5 years ago
- Parallel Computational Chemistry Application☆18Aug 31, 2017Updated 9 years ago
- C++ library for tensor computations☆37Apr 27, 2023Updated 3 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- for Quantum Crystallography☆32Updated this week
- decodense: Atom- and orbital-wise decompositions of mean-field molecular properties.☆14Oct 15, 2026Updated 2 weeks ago
- Aquarius is a parallel quantum chemistry package built on the Cyclops Tensor Framework which provides high-performance structured tensor …☆28Mar 6, 2024Updated 2 years ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Nov 8, 2022Updated 3 years ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆90Jun 8, 2024Updated 2 years ago
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆23Nov 3, 2022Updated 4 years ago
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 6 years ago
- systematic molecular fragmentation by annihilation☆11Nov 11, 2019Updated 6 years ago
- Set of quantum chemistry programs and libraries☆44Dec 19, 2020Updated 5 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Molecular frequency-dependent response properties for arbitrary operators☆11Updated this week
- A kd-tree implementation in Fortran by Matthew B. Kennel☆11Jun 29, 2025Updated last year
- Argonne Leadership Computing Facility OpenCL tutorial☆10Aug 22, 2025Updated last year
- Wave-function analysis tool library☆28Mar 29, 2026Updated 7 months ago
- Program for Molecular Fock Dirac calculations☆12Apr 16, 2020Updated 6 years ago
- A very simple quantum chemistry program☆10Jan 4, 2019Updated 7 years ago
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆103Jul 24, 2021Updated 5 years ago
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated 2 years ago
- Brilliantly Advanced General Electronic-structure Library☆124Mar 31, 2025Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago
- Topological Analysis for Molecular Systems☆17Feb 7, 2019Updated 7 years ago
- Python client for TeraChem Cloud☆13Jul 16, 2026Updated 3 months ago
- The mainline development distribution for QWalk☆36Sep 30, 2019Updated 7 years ago
- Linear Scaling Electronic Structure☆13Jan 3, 2017Updated 9 years ago
- optking: A molecular geometry optimization program☆27Oct 13, 2026Updated 3 weeks ago
- Library version of S. Grimmes DFTD3 code.☆12May 19, 2022Updated 4 years ago
- OpenRSP: open-ended response theory.☆17Aug 16, 2020Updated 6 years ago
- Analysis of quantum chemical interactions in molecules and solids.☆127Oct 27, 2026Updated last week
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time i…☆81Aug 8, 2023Updated 3 years ago
- Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.☆23May 29, 2025Updated last year
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated 2 years ago
- ☆63Mar 2, 2026Updated 8 months ago
- Hartree Fock solver☆26Apr 1, 2018Updated 8 years ago
- Massively parallel software for quantum chemistry calculations☆18Sep 12, 2026Updated last month
- ☆11Dec 10, 2023Updated 2 years ago