jaimergp / easymecp
Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian
☆17Updated 3 years ago
Related projects ⓘ
Alternatives and complementary repositories for easymecp
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 3 months ago
- stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)☆31Updated last year
- A Computational Chemistry DataBase☆35Updated 3 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆39Updated 5 months ago
- Quick Reaction Coordinate using Python☆36Updated 4 months ago
- Set of scripts to automate the calculation of crystal lattice energies.☆12Updated last month
- Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations☆25Updated last month
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆29Updated 5 months ago
- A Python script for rendering cube files generated by Psi4☆16Updated 4 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆40Updated last month
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆29Updated last year
- ☆35Updated this week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆48Updated 2 months ago
- code for single-ended and double-ended molecular GSM☆53Updated last year
- A Python software package for saddle point optimization and minimization of atomic systems.☆72Updated last month
- Tight Binding Machine Learning Toolkit☆35Updated this week
- Crawford's Quantum Chemistry Exercises by Python approach☆29Updated 2 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- Tutorials showcasing various capabilities of Libra☆21Updated 3 months ago
- This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …☆13Updated 3 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated 4 months ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated last year
- Dynamic Radii Adjustment for COntinuum Solvation☆11Updated 8 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆25Updated last month
- tmQM dataset files☆46Updated 3 months ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆20Updated this week
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆20Updated 11 months ago
- ☆17Updated 6 years ago