jaimergp / easymecpLinks
Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian
☆20Updated 5 years ago
Alternatives and similar repositories for easymecp
Users that are interested in easymecp are comparing it to the libraries listed below
Sorting:
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆46Updated last year
- Quasiclassical and classical dynamics with Gaussian☆12Updated 4 years ago
- A Computational Chemistry DataBase☆44Updated 4 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 4 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…☆47Updated last month
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆33Updated 2 years ago
- A Python script for rendering cube files generated by Psi4☆19Updated 8 months ago
- Set of scripts to automate the calculation of crystal lattice energies.☆14Updated last year
- A PyMOL plugin for visualizing vibrations in molecules and solids☆43Updated last month
- systematic molecular fragmentation by annihilation☆11Updated 6 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆36Updated last 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
- code for single-ended and double-ended molecular GSM☆63Updated last month
- ☆33Updated last year
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆44Updated 7 months ago
- efficient TDDFT-ris based on MOKIT and PySCF☆20Updated 9 months ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆19Updated 2 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆35Updated 3 weeks ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆73Updated 5 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆55Updated 3 months ago
- PyTorch Autodiff DFT-D3 Implementation.☆22Updated last week
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆76Updated 6 months ago
- Quick Reaction Coordinate using Python☆39Updated last year
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆53Updated this week
- Tracking citations of atomistic simulation engines☆26Updated last week
- ☆36Updated 3 weeks ago
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆22Updated 3 years ago
- Amateurish molecular electronic structure program.(for linux)☆23Updated 9 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 4 months ago