Molcas wavefunction assistent
☆13Jul 2, 2021Updated 4 years ago
Alternatives and similar repositories for molpy
Users that are interested in molpy are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- molecular point group symmetry lib☆89Aug 20, 2024Updated last year
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆59Updated this week
- Compilation of libraries and applications made easy☆10Feb 25, 2026Updated 2 months ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11May 15, 2024Updated 2 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Python interface for Q-Chem☆24Apr 27, 2026Updated 3 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…☆78May 23, 2025Updated 11 months ago
- Gauge-including magnetically induced currents.☆33Dec 7, 2023Updated 2 years ago
- Real-time TDDFT for Quantum-Espresso☆26Jun 22, 2023Updated 2 years ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆38Mar 27, 2026Updated last month
- GUI4dft - first free SIESTA oriented GUI☆28May 9, 2026Updated last week
- Scripts for using pymol together with quantum chemistry programs☆18Nov 7, 2023Updated 2 years ago
- Main repository for the CP-PAW code☆12Apr 29, 2026Updated 3 weeks ago
- DMRG and DMRGSCF☆15Mar 8, 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.
- ☆10Sep 27, 2024Updated last year
- AC 209 Data Science Final project - A data driven, Quantum Mechanical understanding of Chemistry AKA Trying to make sense of 134k quantum…☆18Jun 23, 2015Updated 10 years ago
- Ab Initio Energies☆10Nov 22, 2025Updated 5 months ago
- gammcor code☆11Mar 10, 2026Updated 2 months ago
- adcc: Seamlessly connect your program to ADC☆40May 13, 2026Updated last week
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 2024Updated last year
- A python module for manipulating cartesian and internal coordinates.☆87Jan 26, 2026Updated 3 months ago
- algorithmes classiques implémentés dans le cadre du cours modal programmation efficace à l'Ecole Polytechnique, Palaiseau☆21May 3, 2016Updated 10 years ago
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Multi-collinear functional☆10Feb 12, 2026Updated 3 months ago
- Wave-function analysis tool library☆27Mar 29, 2026Updated last month
- ☆15Mar 3, 2026Updated 2 months ago
- VSC user training material and documentation☆10May 9, 2026Updated last week
- Software tool for metabolic modelling in Systems Biology☆10Dec 30, 2020Updated 5 years ago
- A Framework for Database Accelerated Quantum Chemistry☆11Jul 30, 2024Updated last year
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆21Dec 5, 2021Updated 4 years ago
- Dyson equation solvers for Green's function methods☆12May 11, 2026Updated last week
- The Input Generator for Forgetful Chemists 🤓☆13Aug 3, 2025Updated 9 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- A Python module for scripting with Q-Chem☆14Aug 16, 2022Updated 3 years ago
- Shiny app to perform standard machine learning tasks☆10Aug 19, 2019Updated 6 years ago
- SOC integrals generator with atomic mean field approximation☆10Apr 26, 2026Updated 3 weeks ago
- A package for plotting and manipulating 1D spectra☆12Jul 30, 2024Updated last year
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 5 years ago
- Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.☆23May 29, 2025Updated 11 months 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 2 years ago