This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable and frozen electron density force fields. Functionality is also present for standard point-charge based force fields, pure MM, and pure QM calculations.
☆16Aug 20, 2024Updated last year
Alternatives and similar repositories for LICHEM
Users that are interested in LICHEM are comparing it to the libraries listed below
Sorting:
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆30Jan 23, 2024Updated 2 years ago
- Density matrix embedding theory for periodic systems☆18Dec 3, 2021Updated 4 years ago
- Molecular and crystal electromagnetic properties☆24May 5, 2025Updated 9 months ago
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- Embedding module for VASP and tools for its use.☆10Feb 20, 2025Updated last year
- A C++ library for evaluating non-orthogonal matrix elements in electronic structure☆28Feb 19, 2025Updated last year
- Main repository for the CP-PAW code☆11Nov 4, 2025Updated 3 months ago
- A very simple quantum chemistry program☆10Jan 4, 2019Updated 7 years ago
- Natural-orbital Functional based on PySCF☆10Aug 27, 2024Updated last year
- DFT-D3 interface☆12Apr 3, 2023Updated 2 years ago
- A python package to compute zero-field-splitting tensors for molecules and spin quantum bits in semiconductors.☆14Mar 30, 2020Updated 5 years ago
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 2024Updated last year
- ☆11Mar 13, 2021Updated 4 years ago
- ☆11Nov 10, 2020Updated 5 years ago
- Multipurpose ab initio MD program.☆12Jan 1, 2026Updated 2 months ago
- DMRG and DMRGSCF☆15Mar 8, 2024Updated last year
- Correlation consistent Gaussian basis sets for solids☆25May 31, 2025Updated 9 months ago
- ☆13Feb 14, 2025Updated last year
- systematic molecular fragmentation by annihilation☆11Nov 11, 2019Updated 6 years ago
- ☆15Oct 9, 2025Updated 4 months ago
- The core of the SEAMM environment and graphical interface.☆14Updated this week
- Tutorial files for alamode☆13Aug 6, 2024Updated last year
- QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine☆14Jun 5, 2024Updated last year
- Crawford's Quantum Chemistry Exercises by Python approach☆32Jul 10, 2022Updated 3 years ago
- Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)☆18Feb 11, 2026Updated 2 weeks ago
- Molecular frequency-dependent response properties for arbitrary operators☆11Feb 22, 2026Updated last week
- Generate isosurface from density data☆14May 11, 2025Updated 9 months ago
- Program for Molecular Fock Dirac calculations☆12Apr 16, 2020Updated 5 years ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆14Feb 24, 2026Updated last week
- Program for revealing non-covalent interactions☆35Oct 21, 2022Updated 3 years ago
- ☆16Dec 10, 2019Updated 6 years ago
- SAPT energy calculator built using MDAnalysis and Psi4☆15May 26, 2025Updated 9 months ago
- ☆11Feb 18, 2025Updated last year
- FLOSIC code is used for performing self-interaction corrected (SIC) density functional approximation calculations. Fermi Löwdin orbital i…☆17Sep 11, 2025Updated 5 months ago
- Make better chemistry documentation!☆15Nov 20, 2024Updated last year
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆61Nov 30, 2022Updated 3 years ago
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆19Dec 1, 2025Updated 3 months ago
- A tool to read and operate OpenMX HKS (Kohn-Sham Hamiltonian) files☆17Jan 12, 2021Updated 5 years ago