hauser-group / pyQChemLinks
A Python module for scripting with Q-Chem
☆14Updated 2 years ago
Alternatives and similar repositories for pyQChem
Users that are interested in pyQChem are comparing it to the libraries listed below
Sorting:
- ASE density-functional tight-binding calculator☆67Updated 5 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated last year
- ☆30Updated 5 years ago
- Many-body dispersion library☆55Updated 9 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 9 months ago
- ☆52Updated last week
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆34Updated 3 months ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆69Updated last month
- ☆44Updated this week
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆97Updated 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.☆53Updated last year
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 5 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 last month
- Parallel implementation of the Effective Fragment Potential Method☆25Updated 3 years ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆51Updated this week
- Tracking citations of atomistic simulation engines☆23Updated last week
- Analysis of quantum chemical interactions in molecules and solids.☆109Updated this week
- optking: A molecular geometry optimization program☆23Updated 5 months ago
- Repository for all summer program related programs☆45Updated last week
- Python tool to manipulate Gaussian cube files☆44Updated 2 years ago
- ☆30Updated last year
- A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures☆44Updated 3 weeks ago
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆97Updated 3 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆34Updated this week
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated last month
- Basis set optimization library for quantum chemistry☆35Updated 2 weeks ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 11 months ago
- An interactive structure viewer alongside its simulated diffraction pattern☆18Updated 4 months ago
- A simple cube file viewer based on pythreejs☆24Updated last year
- adcc: Seamlessly connect your program to ADC☆36Updated 2 weeks ago