This small repository provides functionality for calculating the charge transfer integrals between two molecules.
☆35Apr 18, 2023Updated 3 years ago
Alternatives and similar repositories for QC_Tools
Users that are interested in QC_Tools are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Tools for performing vibrational analysis on molecular systems.☆21Sep 15, 2023Updated 3 years ago
- An interface program between Gaussian and CFour.☆14Sep 18, 2023Updated 3 years ago
- QM/MM interfacing in Python☆10Feb 12, 2019Updated 7 years ago
- Tool to use the Gaussian 09 geometry optimizer with energy and force supplied by an external program.☆12Aug 21, 2018Updated 8 years ago
- Vibrations - a Python Code for Anharmonic Theoretical Vibrational Spectroscopy☆11Updated this week
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆38Jan 31, 2024Updated 2 years ago
- Useful tools written for Gaussian (an electronic structure program for computational chemistry)☆32Apr 20, 2017Updated 9 years ago
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Oct 25, 2023Updated 3 years ago
- A Python module for scripting with Q-Chem☆14Aug 16, 2022Updated 4 years ago
- Chiraltube is a small python code that prints atomic coordinates for different nanotube and nanoribbon structures in special .xyz files f…☆15Apr 20, 2026Updated 6 months ago
- The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time i…☆81Aug 8, 2023Updated 3 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆34Jul 10, 2022Updated 4 years ago
- script to visualize results from an ORCA NEB run☆18Feb 5, 2024Updated 2 years ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆60Sep 9, 2026Updated last month
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- python wrapper for fdmnes data input/output☆14Feb 16, 2026Updated 8 months ago
- Maximum-likelihood parameter estimation for terahertz time-domain spectroscopy☆13May 30, 2021Updated 5 years ago
- The core of the SEAMM environment and graphical interface.☆17Updated this week
- Excimontec is an open-source KMC simulation software package for modeling the optoelectronic processes in organic semiconductor materials…☆37Sep 26, 2022Updated 4 years ago
- Simple small molecular docking and conformation filtering tool.☆13Updated this week
- GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in…☆29Sep 28, 2021Updated 5 years ago
- A Python library for efficient manipulation, conformer optimization, and molecular structure data.☆11Sep 11, 2026Updated last month
- Interface package for featurizing atomic structures☆42Nov 3, 2023Updated 2 years ago
- An MPO-based DMRG code for Quantum Chemistry☆16Jul 11, 2018Updated 8 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- ☆21Mar 14, 2023Updated 3 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- Thermal and photochemical reaction path optimization and discovery☆82Aug 13, 2026Updated 2 months ago
- Python package for fitting dielectric/Raman/IR spectral data with an arbitrary number of different lineshape functions☆15Mar 12, 2026Updated 7 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆50May 31, 2024Updated 2 years ago
- The Concordant Mode Approach utilizes lower level of theory normal modes to compute higher level force constants at a fraction of the cos…☆11Oct 18, 2026Updated 2 weeks ago
- Tools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)☆22Jun 19, 2026Updated 4 months ago
- Resources for topological insulator calculations☆15Jul 8, 2015Updated 11 years ago
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 6 years ago
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆23Nov 3, 2022Updated 3 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆35Oct 21, 2024Updated 2 years ago
- Quantum Chemistry Web Platform☆75Sep 19, 2026Updated last month
- Molecular fragments and inorganic ligands for rapidly building structures☆11Oct 24, 2026Updated last week
- A versatile and easy to use Quantum Chemistry Computational Software☆11Apr 28, 2021Updated 5 years ago
- Gabedit is a free graphical user interface for computational chemistry packages. Computational chemistry packages supported by Gabedit …☆12Mar 27, 2026Updated 7 months ago