Program for Molecular Fock Dirac calculations
☆12Apr 16, 2020Updated 6 years ago
Alternatives and similar repositories for MOLFDIR
Users that are interested in MOLFDIR are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A very simple quantum chemistry program☆10Jan 4, 2019Updated 7 years ago
- Realtime Extensions to PySCF (TDDFT etc.)☆11Sep 11, 2017Updated 8 years ago
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 3 years ago
- Fast computation of a gaussian and its derivative on a grid.☆32May 20, 2026Updated 2 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆19Jun 20, 2026Updated last month
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Jul 16, 2026Updated 3 weeks ago
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated last year
- SeQuant: second quantization toolkit☆16Nov 19, 2022Updated 3 years ago
- An API for the Polarizable Continuum Model☆38May 31, 2023Updated 3 years ago
- An MPO-based DMRG code for Quantum Chemistry☆15Jul 11, 2018Updated 8 years ago
- Program for simulating time evolution in quantum systems using the MCTDHF method.☆17Nov 26, 2017Updated 8 years ago
- Basic numerical tensor algebra library for distributed heterogeneous HPC platforms☆19Mar 13, 2023Updated 3 years ago
- optking: A molecular geometry optimization program☆27Jun 1, 2026Updated 2 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Many-body dispersion library☆65Aug 2, 2026Updated last week
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆61Nov 30, 2022Updated 3 years ago
- QC-DMET: a python implementation of density matrix embedding theory for ab initio quantum chemistry☆51Mar 31, 2026Updated 4 months ago
- The public repository of the Chronus Quantum (ChronusQ) Software Package☆24Jul 2, 2026Updated last month
- ☆40Oct 8, 2019Updated 6 years ago
- Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.☆49Apr 23, 2026Updated 3 months ago
- Parallel Computational Chemistry Application☆18Aug 31, 2017Updated 8 years ago
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated last year
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated 5 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Set of quantum chemistry programs and libraries☆44Dec 19, 2020Updated 5 years ago
- An interface for ELK-Wannier90 calculations☆16Oct 13, 2020Updated 5 years ago
- C++ and Python library for Polarizable Embedding☆24Apr 27, 2026Updated 3 months ago
- Python-based Fermi-Löwdin orbital self-interaction-correction☆23Oct 7, 2022Updated 3 years ago
- The EXP-T program package is designed for high-precision modeling of molecular electronic structure using the relativistic Fock space mul…☆20Jun 10, 2025Updated last year
- Program to determine the symmetry point group of a molecule (doesn't work with cubic groups).☆14May 18, 2018Updated 8 years ago
- MRH's research code☆30Updated this week
- Python interface for Q-Chem☆24May 27, 2026Updated 2 months ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆36Oct 27, 2025Updated 9 months ago
- 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.
- Quantum Chemistry Laboratory package☆20Jun 22, 2022Updated 4 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆34Oct 21, 2024Updated last year
- A simple cube file viewer based on pythreejs☆24Apr 15, 2026Updated 3 months ago
- MultiResolution Chemistry☆44Jul 15, 2026Updated 3 weeks ago
- Brilliantly Advanced General Electronic-structure Library☆124Mar 31, 2025Updated last year
- C++ implemented Coordinate Descent Full Configuration Interaction (CDFCI) package for quantum chemistry calculation.☆20May 15, 2026Updated 2 months ago
- Real-time TDDFT for Quantum-Espresso☆26Jun 22, 2023Updated 3 years ago