gaox-qd / pysocLinks
PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
☆42Updated last year
Alternatives and similar repositories for pysoc
Users that are interested in pysoc are comparing it to the libraries listed below
Sorting:
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆44Updated 7 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated last year
- ☆32Updated last year
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆34Updated last week
- Amateurish molecular electronic structure program.(for linux)☆23Updated 8 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 4 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 4 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆35Updated 2 months ago
- Tutorials showcasing various capabilities of Libra☆23Updated last month
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆117Updated 2 weeks ago
- ☆52Updated 3 weeks ago
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆32Updated 2 years ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆73Updated 3 months ago
- A Computational Chemistry DataBase☆42Updated 4 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 2 months ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆26Updated 7 months ago
- Course material for an undergraduate quantum chemistry lab class☆50Updated last year
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆19Updated 4 years ago
- code for single-ended and double-ended molecular GSM☆63Updated 2 months ago
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated 7 months ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 8 months ago
- A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures☆46Updated 3 months ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆56Updated 2 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated this week
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- A... M... L...☆50Updated 3 years ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆21Updated 2 weeks ago