gaox-qd / pysoc
PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
☆41Updated 10 months ago
Alternatives and similar repositories for pysoc:
Users that are interested in pysoc are comparing it to the libraries listed below
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆41Updated last month
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆50Updated 3 years ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated 3 weeks ago
- Tutorials showcasing various capabilities of Libra☆23Updated last month
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated last year
- code for single-ended and double-ended molecular GSM☆56Updated 2 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆94Updated 5 months ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated 2 months ago
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated 2 months ago
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆18Updated 3 years ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆71Updated 7 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 7 months ago
- ☆29Updated last year
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆35Updated 2 weeks ago
- Amateurish molecular electronic structure program.(for linux)☆22Updated 8 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 6 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆86Updated last week
- MBX is an energy and force calculator for data-driven many-body simulations.☆36Updated 6 months ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆25Updated 2 months ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆66Updated 4 months ago
- AI-enhanced computational chemistry☆78Updated 2 weeks ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- ☆57Updated 4 months ago
- A python utility to convert between XYZ and Z-matrix geometries.☆41Updated 2 years ago
- General Reference Configuration Interaction package☆14Updated 2 weeks ago
- Set of scripts to automate the calculation of crystal lattice energies.☆14Updated 5 months ago
- A... M... L...☆47Updated 3 years ago
- ☆19Updated 2 months ago