patonlab / KinisotLinks
Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation
☆23Updated 2 years ago
Alternatives and similar repositories for Kinisot
Users that are interested in Kinisot are comparing it to the libraries listed below
Sorting:
- ☆36Updated last month
- python scripts useful to users of computational chemistry software☆43Updated 3 years ago
- Program for revealing non-covalent interactions☆34Updated 3 years ago
- A wrapper to run xtb inside Gaussian.☆24Updated 5 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…☆49Updated 2 months ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆33Updated 2 years ago
- General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations☆11Updated 4 years ago
- A collection of tools for the help with Gaussian 16.☆34Updated 5 years ago
- A lightweight script to make vector images of molecules☆14Updated 2 months ago
- code for single-ended and double-ended molecular GSM☆64Updated 3 weeks ago
- Useful tools written for Gaussian (an electronic structure program for computational chemistry)☆31Updated 8 years ago
- Quick Reaction Coordinate using Python☆39Updated last year
- Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.☆26Updated 3 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆72Updated last year
- energetic sorting of conformer rotamer ensembles☆10Updated 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
- sTDA-xTB Hamiltonian for ground state☆21Updated 3 years ago
- ☆30Updated 3 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated last month
- ☆45Updated 5 years ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆96Updated last month
- A Python code to quickly derive ab initio parameterized force fields.☆44Updated 2 years ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆53Updated last week
- Tutorials showcasing various capabilities of Libra☆24Updated this week
- This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …☆15Updated last year
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Updated 4 years ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆55Updated 3 years ago
- ☆33Updated last year
- MDAnalysis wrapper around Packmol☆35Updated 2 years ago
- A build recipe for Multiwfn on MacOS☆39Updated 3 weeks ago