votca / votcaLinks
The source of the votca-csg and xtp packages
☆58Updated this week
Alternatives and similar repositories for votca
Users that are interested in votca 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
- Molecular structure optimizer☆130Updated 3 years ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆128Updated 3 weeks ago
- Efficient And Fully Differentiable Extended Tight-Binding☆115Updated 3 weeks 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 6 months ago
- helPME: an efficient library for particle mesh Ewald☆31Updated 3 years ago
- code for single-ended and double-ended molecular GSM☆65Updated last week
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆100Updated 2 weeks ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆101Updated 3 months ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆52Updated 2 years ago
- ☆86Updated 4 months ago
- A scalable and versatile library to generate representations for atomic-scale learning☆83Updated 2 years ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆78Updated 3 months ago
- Thermal and photochemical reaction path optimization and discovery☆72Updated last year
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆33Updated 2 years ago
- Library first implementation of the D3 dispersion correction☆78Updated this week
- Software Suite for Advanced General Ensemble Simulations☆90Updated 2 years ago
- eChem: Jupyter book on theoretical chemistry☆111Updated 3 months ago
- Python tool to manipulate Gaussian cube files☆49Updated 2 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Updated 2 weeks ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆125Updated 5 months ago
- Python Library for Automating Molecular Simulations☆88Updated this week
- A Python software package for saddle point optimization and minimization of atomic systems.☆132Updated 3 weeks ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆99Updated last week
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆50Updated 3 years 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
- Light-weight tight-binding framework☆184Updated last month
- Tools to interface ChIMES with various external codes.☆25Updated last week
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆55Updated this week
- A Python code to quickly derive ab initio parameterized force fields.☆44Updated 2 years ago