This small repository provides functionality for calculating the charge transfer integrals between two molecules.
☆34Apr 18, 2023Updated 2 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.☆18Sep 15, 2023Updated 2 years ago
- An interface program between Gaussian and CFour.☆13Sep 18, 2023Updated 2 years ago
- QM/MM interfacing in Python☆10Feb 12, 2019Updated 7 years ago
- The core of the SEAMM environment and graphical interface.☆15Mar 19, 2026Updated 3 weeks ago
- ☆34Jan 31, 2024Updated 2 years ago
- 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.
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Oct 25, 2023Updated 2 years ago
- Useful tools written for Gaussian (an electronic structure program for computational chemistry)☆31Apr 20, 2017Updated 8 years ago
- An MPO-based DMRG code for Quantum Chemistry☆13Jul 11, 2018Updated 7 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆32Jul 10, 2022Updated 3 years ago
- A Python module for scripting with Q-Chem☆14Aug 16, 2022Updated 3 years ago
- python wrapper for fdmnes data input/output☆14Feb 16, 2026Updated last month
- script to visualize results from an ORCA NEB run☆17Feb 5, 2024Updated 2 years ago
- Resources for topological insulator calculations☆15Jul 8, 2015Updated 10 years ago
- Thermal and photochemical reaction path optimization and discovery☆75May 11, 2024Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- ☆21Mar 14, 2023Updated 3 years ago
- ☆13Apr 11, 2019Updated 7 years ago
- Excimontec is an open-source KMC simulation software package for modeling the optoelectronic processes in organic semiconductor materials…☆37Sep 26, 2022Updated 3 years ago
- Interface package for featurizing atomic structures☆42Nov 3, 2023Updated 2 years ago
- The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time i…☆81Aug 8, 2023Updated 2 years ago
- 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 4 years ago
- Maximum-likelihood parameter estimation for terahertz time-domain spectroscopy☆12May 30, 2021Updated 4 years ago
- Natural-orbital Functional based on PySCF☆10Aug 27, 2024Updated last year
- Serverless GPU API endpoints on Runpod - Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- Quantum Chemistry Web Platform☆75Mar 20, 2026Updated 3 weeks ago
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆23Nov 3, 2022Updated 3 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- Build hydrogen atoms from united-atom molecular dynamics of lipids and calculate the order parameters.☆16Dec 20, 2022Updated 3 years ago
- Geometrical Counter-Poise Correction☆14Nov 19, 2024Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆34Oct 21, 2024Updated last year
- A Python (version 2.7) script for calculating the IR spectrum based on the Fast Fourier Transform (FFT) of the Auto-Correlation Function …☆19Jun 19, 2023Updated 2 years ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆13Dec 19, 2017Updated 8 years ago
- Serverless GPU API endpoints on Runpod - Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Encoding chemistry to interpret crystallographic data☆28Feb 4, 2026Updated 2 months ago
- Flask backend for the Pitt Quantum Repository website☆16Apr 16, 2023Updated 2 years ago
- Tools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)☆17Jan 23, 2026Updated 2 months ago
- Code available for the quantitative pharmacophores☆13Sep 7, 2022Updated 3 years ago
- A very simple quantum chemistry program☆10Jan 4, 2019Updated 7 years ago
- Compare molecular structures after energy minimization in various force fields.☆10Aug 22, 2020Updated 5 years ago
- Framework for Molecular Aggregate Excitation☆31Mar 22, 2026Updated 3 weeks ago