ben-albrecht / qclLinks
Quantum Chemistry Laboratory package
☆20Updated 3 years ago
Alternatives and similar repositories for qcl
Users that are interested in qcl are comparing it to the libraries listed below
Sorting:
- An API for the Polarizable Continuum Model☆35Updated 2 years ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆14Updated 2 weeks ago
- optking: A molecular geometry optimization program☆23Updated last month
- Python version of Grimme's D3-dispersion correction for Gaussian input/output☆17Updated 3 years ago
- A fast domain decomposition based implementation of the COSMO solvation model☆15Updated 5 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated last month
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- Geometrical Counter-Poise Correction☆11Updated 10 months ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11Updated last year
- Databases and Interoperability in Quantum Chemistry☆13Updated 7 years ago
- A modular electronic structure theory code☆21Updated 7 years ago
- for Quantum Crystallography☆26Updated this week
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆19Updated last year
- Many-body dispersion library☆56Updated 11 months ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆38Updated 4 months ago
- MolSSI Integral Reference Project☆26Updated 4 years ago
- Code generator for simint vectorized integrals☆28Updated 2 years ago
- OpenRSP: open-ended response theory.☆16Updated 5 years ago
- Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.☆21Updated 3 months ago
- Library for local orbital scaling correction (LOSC).☆16Updated last year
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆45Updated 2 months ago
- MultiResolution Chemistry☆34Updated last week
- A simple cube file viewer based on pythreejs☆25Updated 2 years ago
- Automatic MR based on PySCF☆15Updated 2 months ago
- Open Source Exascale Quantum Chemistry Software☆28Updated last week
- A Python script for rendering cube files generated by Psi4☆19Updated 5 months ago
- Electronegativity equilibration model for atomic partial charges☆20Updated last week
- Parallel Computational Chemistry Application☆18Updated 8 years ago
- Donostia Natural Orbital Functional Software☆20Updated 3 weeks ago