ORCAQuantumChemistry / CompoundScriptsLinks
Collection of 'compound scripts' for use with the ORCA quantum chemistry software
☆82Updated last month
Alternatives and similar repositories for CompoundScripts
Users that are interested in CompoundScripts are comparing it to the libraries listed below
Sorting:
- code for single-ended and double-ended molecular GSM☆61Updated this week
- Light-weight tight-binding framework☆153Updated this week
- Thermal and photochemical reaction path optimization and discovery☆68Updated last year
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆116Updated last week
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆147Updated 10 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆64Updated 11 months ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆43Updated 5 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 weeks ago
- Efficient And Fully Differentiable Extended Tight-Binding☆98Updated 3 weeks ago
- Gromacs to Lammps simulation converter☆82Updated last year
- A Python software package for saddle point optimization and minimization of atomic systems.☆111Updated 9 months ago
- Molecular structure optimizer☆124Updated 2 years 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
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆138Updated last month
- ☆75Updated 2 months ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated 2 years ago
- VMD plugin for manipulating topology information☆37Updated 2 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆53Updated last week
- Force field for ionic liquids☆65Updated 2 months ago
- python scripts useful to users of computational chemistry software☆43Updated 3 years ago
- ☆35Updated this week
- eChem: Jupyter book on theoretical chemistry☆107Updated 3 weeks ago
- ☆71Updated 7 months ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆88Updated 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 wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆73Updated last month
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆71Updated last month
- ☆47Updated 3 years ago
- ORCA Python Interface☆71Updated last week