sharc-md / sharcLinks
The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.
☆76Updated 7 months ago
Alternatives and similar repositories for sharc
Users that are interested in sharc are comparing it to the libraries listed below
Sorting:
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆35Updated 2 months ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆74Updated 6 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆47Updated last year
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆24Updated last week
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆50Updated 3 months ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆57Updated last week
- ☆33Updated last year
- Molecular structure optimizer☆128Updated 3 years ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆59Updated 5 months ago
- Tight Binding Machine Learning Toolkit☆44Updated last month
- A Python software package for saddle point optimization and minimization of atomic systems.☆124Updated 3 months ago
- code for single-ended and double-ended molecular GSM☆64Updated last month
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated this week
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆97Updated 2 months ago
- ☆48Updated last week
- Many-body dispersion library☆58Updated 2 months ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆45Updated 3 weeks ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆78Updated 2 months ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆128Updated last week
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆33Updated 2 years ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆21Updated last week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Updated 3 months ago
- Library first implementation of the D3 dispersion correction☆77Updated 4 months ago
- ☆62Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 5 months ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆124Updated 5 months ago
- Tools to interface ChIMES with various external codes.☆25Updated 4 months ago
- Analysis of quantum chemical interactions in molecules and solids.☆113Updated this week
- ASE density-functional tight-binding calculator☆68Updated 11 months ago
- The source of the votca-csg and xtp packages☆58Updated last week