smparker / mudslide
Python implementation of Tully's Fewest Switches Surface Hopping
☆18Updated last month
Related projects ⓘ
Alternatives and complementary repositories for mudslide
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated 2 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆39Updated 5 months ago
- ☆51Updated this week
- Tutorials showcasing various capabilities of Libra☆21Updated 3 months ago
- adcc: Seamlessly connect your program to ADC☆32Updated last week
- Crawford's Quantum Chemistry Exercises by Python approach☆29Updated 2 years ago
- ☆9Updated last week
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆79Updated 5 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated 4 months ago
- Repository for all summer program related programs☆42Updated last year
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆66Updated 3 months ago
- Course material for an undergraduate quantum chemistry lab class☆44Updated 2 months ago
- ☆39Updated this week
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆70Updated last week
- Coupled-cluster package written in Python.☆27Updated last week
- ☆52Updated this week
- The main repository of Open Quantum Platform (OpenQP)☆23Updated this week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆16Updated 3 years ago
- ☆44Updated 3 months ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆16Updated 3 years ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆25Updated this week
- MBX is an energy and force calculator for data-driven many-body simulations.☆31Updated 2 months ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆45Updated 2 years ago
- ☆31Updated 4 years ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 4 years ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆40Updated last month
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆43Updated 5 months ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆29Updated 5 months ago