skmin-lab / unixmd
☆20Updated last week
Alternatives and similar repositories for unixmd:
Users that are interested in unixmd are comparing it to the libraries listed below
- Crawford's Quantum Chemistry Exercises by Python approach☆29Updated 2 years ago
- Coupled-cluster package written in Python.☆37Updated 3 weeks ago
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated last month
- Python implementation of Tully's Fewest Switches Surface Hopping☆18Updated 5 months ago
- Tutorials showcasing various capabilities of Libra☆22Updated 3 weeks ago
- Symbolic manipulation of operator strings for quantum chemistry☆20Updated 2 years ago
- ☆51Updated this week
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated 9 months ago
- Lecture materials for: Ab initio methods in solid state physics.☆21Updated 3 months ago
- Real-time TDDFT for Quantum-Espresso☆24Updated last year
- Hartree-Fock Python☆17Updated 2 years ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated last week
- Amateurish molecular electronic structure program.(for linux)☆22Updated 8 years ago
- MRH's research code☆21Updated this week
- Python-based Fermi-Löwdin orbital self-interaction-correction☆22Updated 2 years ago
- Inputs and hand-outs for a PIMD tutorial based on i-PI☆13Updated 6 years ago
- ☆31Updated 4 years ago
- adcc: Seamlessly connect your program to ADC☆34Updated this week
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆41Updated 3 months ago
- n2v: Density-to-potential Inversion Suite☆22Updated 2 years ago
- ☆43Updated this week
- ZMPO-DMRG: A Parallel Fock-Space ab DMRG code based on MPO for Quantum Chemistry Hamiltonian☆11Updated 5 years ago
- Python interface for Q-Chem☆22Updated 2 weeks ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆82Updated 9 months ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆25Updated last month
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆44Updated 5 months ago
- ☆57Updated this week
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆33Updated last week
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆33Updated 3 years ago