grimme-lab / qc2-teaching
Resources for teaching quantum chemistry courses in Bonn
☆37Updated 3 weeks ago
Alternatives and similar repositories for qc2-teaching:
Users that are interested in qc2-teaching are comparing it to the libraries listed below
- Modular computation tool chain library☆18Updated last month
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆42Updated last month
- MultiResolution Chemistry☆31Updated 3 weeks ago
- Many-body dispersion library☆54Updated 7 months ago
- Tight Binding Machine Learning Toolkit☆38Updated last week
- optking: A molecular geometry optimization program☆23Updated 2 months ago
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆41Updated 2 years ago
- Corrections to the text of the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford Un…☆31Updated 2 years ago
- Library first implementation of the D3 dispersion correction☆64Updated 3 weeks ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Updated 3 years ago
- Electronegativity equilibration model for atomic partial charges☆18Updated 3 weeks ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 8 months ago
- Finite element methods for electronic structure calculations on small systems☆37Updated last week
- Developer repository for the LATTE code☆42Updated 3 weeks ago
- gammcor code☆10Updated 2 months ago
- Python version of Grimme's D3-dispersion correction for Gaussian input/output☆17Updated 2 years ago
- A fast domain decomposition based implementation of the COSMO solvation model☆15Updated 4 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆30Updated 2 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 6 months ago
- ☆31Updated 4 years ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated last month
- PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver.☆22Updated this week
- Geometrical Counter-Poise Correction☆11Updated 5 months ago
- LAMMPS tutorials for both beginners and advanced users: the article☆21Updated 3 weeks ago
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆36Updated this week
- Python-based plane wave density functional theory code for educational purposes☆26Updated last month
- Coarse-graining potentials from atomistic references made easy☆26Updated 3 years ago
- Tools to interface ChIMES with various external codes.☆22Updated 8 months ago
- Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.☆19Updated 2 months ago