blevine37 / pySpawn17Links
A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations
☆23Updated 5 months ago
Alternatives and similar repositories for pySpawn17
Users that are interested in pySpawn17 are comparing it to the libraries listed below
Sorting:
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated last month
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆34Updated 3 months ago
- ☆44Updated this week
- Basic programs for generating Slater-Koster files for the DFTB-method☆26Updated 5 months ago
- Python implementation of Tully's Fewest Switches Surface Hopping☆18Updated last month
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated last year
- ☆52Updated last week
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆18Updated 4 years ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆97Updated 5 months ago
- Repository for all summer program related programs☆45Updated last week
- Analysis of quantum chemical interactions in molecules and solids.☆109Updated this week
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆72Updated 2 weeks ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆82Updated last year
- ASE density-functional tight-binding calculator☆67Updated 5 months ago
- Open-source stochastic GW software☆13Updated 2 months ago
- Coupled-cluster package written in Python.☆41Updated last month
- ☆58Updated 2 weeks ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆52Updated 2 weeks ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆49Updated 3 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- MRH's research code☆25Updated last week
- ☆59Updated 7 months ago
- General Reference Configuration Interaction package☆14Updated last week
- A Python software package for saddle point optimization and minimization of atomic systems.☆111Updated 9 months ago
- adcc: Seamlessly connect your program to ADC☆36Updated 2 weeks ago
- ☆23Updated 2 weeks ago
- Geometry optimization code that includes the TRIC coordinate system☆180Updated 5 months ago
- Amateurish molecular electronic structure program.(for linux)☆23Updated 8 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆39Updated last month
- Many-body dispersion library☆55Updated 9 months ago