std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DFT, and SF-Xs-TD-DFT)
☆59Aug 14, 2026Updated 2 months ago
Alternatives and similar repositories for std2
Users that are interested in std2 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- sTDA-xTB Hamiltonian for ground state☆26Aug 11, 2026Updated 2 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆34May 15, 2026Updated 5 months ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆126Nov 4, 2025Updated 11 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆50May 31, 2024Updated 2 years ago
- Donostia Natural Orbital Functional Software☆31May 18, 2026Updated 5 months 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.
- Light-weight tight-binding framework☆226Updated this week
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆42Updated this week
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago
- Parsers and algorithms for computational chemistry logfiles☆431Updated this week
- Extended conductor-like polarizable continuum solvation model☆26Aug 24, 2026Updated 2 months ago
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆63Nov 30, 2022Updated 3 years ago
- systematic molecular fragmentation by annihilation☆11Nov 11, 2019Updated 6 years ago
- Semiempirical Extended Tight-Binding Program Package☆877Updated this week
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆35Oct 21, 2024Updated 2 years 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.
- Molecular Orbital PACkage☆186Aug 10, 2026Updated 2 months ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆74Updated this week
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 6 years ago
- A practical GUI for quantum-chemical computations (from .CIF file to ESP, NCI, and QTAIM plots in a few clicks).☆24Oct 20, 2026Updated last week
- ORCA Python Interface☆195Oct 23, 2026Updated last week
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆21Sep 28, 2026Updated last month
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆179Oct 23, 2026Updated last week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Jul 4, 2026Updated 3 months ago
- Automated Complex Generator☆16Dec 16, 2024Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Pairwise interaction segment activity coefficients, reference implementation in Python☆19Apr 27, 2024Updated 2 years ago
- Program for revealing non-covalent interactions☆38Oct 21, 2022Updated 4 years ago
- Multipurpose ab initio MD program.☆15Sep 3, 2026Updated last month
- Tutorials showcasing various capabilities of Libra☆29Sep 5, 2026Updated last month
- DMRG and DMRGSCF☆14Mar 8, 2024Updated 2 years ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆212May 14, 2026Updated 5 months ago
- Molecular structure optimizer☆134Jul 18, 2026Updated 3 months ago
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆48Oct 16, 2026Updated 2 weeks ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆38Jun 16, 2026Updated 4 months ago
- 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.
- Useful tips and tricks for chemists in a hurry, trying to get started with Blender 3D.☆11Apr 27, 2025Updated last year
- Geometrical Counter-Poise Correction☆14Aug 17, 2026Updated 2 months ago
- Tool to calculate the root mean square deviation between molecular structures☆11Jul 25, 2022Updated 4 years ago
- Library first implementation of the D3 dispersion correction☆88Updated this week
- Many-body dispersion library☆67Sep 21, 2026Updated last month
- energetic sorting of conformer rotamer ensembles☆11Sep 12, 2022Updated 4 years ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 5 years ago