blevine37 / pySpawn17Links
A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations
☆25Updated last month
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…☆76Updated 8 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆47Updated last year
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆75Updated 2 weeks ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆36Updated 3 months ago
- ☆48Updated this week
- ☆53Updated this week
- Analysis of quantum chemical interactions in molecules and solids.☆114Updated last week
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆20Updated 4 years ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆27Updated last year
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆57Updated this week
- DFTB parameter optimization tools☆12Updated 2 years ago
- ☆63Updated last year
- A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures☆46Updated 7 months ago
- ☆33Updated 2 years ago
- A... M... L...☆52Updated 3 years ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆45Updated 9 months ago
- ☆101Updated last year
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆100Updated 11 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Updated 2 years ago
- ☆24Updated this week
- A Python software package for saddle point optimization and minimization of atomic systems.☆132Updated 2 weeks ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆51Updated 3 months ago
- Molecular structure optimizer☆130Updated 3 years ago
- ASE density-functional tight-binding calculator☆68Updated last year
- Fanpy is a free and open-source Python library for developing and testing multideterminant wavefunctions and related ab initio methods in…☆20Updated last week
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆101Updated 3 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 4 years ago
- Python package to analyse electron density & electrostatic potential grids☆89Updated 3 weeks ago
- ☆60Updated 7 months ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆85Updated last year