hauser-group / pyQChemLinks
A Python module for scripting with Q-Chem
☆14Updated 3 years ago
Alternatives and similar repositories for pyQChem
Users that are interested in pyQChem are comparing it to the libraries listed below
Sorting:
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆98Updated 6 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆34Updated last month
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆42Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated last month
- Parallel implementation of the Effective Fragment Potential Method☆25Updated 3 years ago
- ☆44Updated last week
- Many-body dispersion library☆56Updated 10 months ago
- ☆30Updated 5 years ago
- ☆30Updated last year
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 11 months ago
- ASE density-functional tight-binding calculator☆67Updated 7 months ago
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated 6 months ago
- Tracking citations of atomistic simulation engines☆23Updated last week
- adcc: Seamlessly connect your program to ADC☆37Updated 2 weeks 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 3 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 6 months ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago
- Yet Another extended Hueckel Molecular Orbital Package☆26Updated 5 months ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated 2 years ago
- A Python script for rendering cube files generated by Psi4☆19Updated 5 months ago
- ☆51Updated this week
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated this week
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆73Updated 2 months ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆21Updated 2 weeks ago
- Crawford's Quantum Chemistry Exercises by Python approach☆31Updated 3 years ago
- ☆23Updated last month
- A Computational Chemistry DataBase☆42Updated 4 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated 3 months ago
- Python implementation of Tully's Fewest Switches Surface Hopping☆18Updated 2 months ago
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆98Updated 4 years ago