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)
☆51Oct 15, 2025Updated 5 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☆24May 19, 2022Updated 3 years ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆106Nov 4, 2025Updated 5 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Jul 28, 2025Updated 8 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆47May 31, 2024Updated last year
- systematic molecular fragmentation by annihilation☆11Nov 11, 2019Updated 6 years 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.
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago
- Donostia Natural Orbital Functional Software☆24Mar 3, 2026Updated last month
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆34Oct 21, 2024Updated last year
- Multipurpose ab initio MD program.☆12Apr 1, 2026Updated last week
- Semiempirical Extended Tight-Binding Program Package☆774Jan 30, 2026Updated 2 months ago
- Parsers and algorithms for computational chemistry logfiles☆398Apr 3, 2026Updated last week
- Molecular Orbital PACkage☆171Feb 21, 2026Updated last month
- Extended conductor-like polarizable continuum solvation model☆24Mar 13, 2025Updated last year
- Tool to calculate the root mean square deviation between molecular structures☆11Jul 25, 2022Updated 3 years ago
- NordVPN Special Discount Offer • AdSave on top-rated NordVPN 1 or 2-year plans with secure browsing, privacy protection, and support for for all major platforms.
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆38Mar 27, 2026Updated last week
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆61Nov 30, 2022Updated 3 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Oct 8, 2025Updated 6 months ago
- Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration☆24Sep 5, 2025Updated 7 months ago
- Quantum chemistry program executor and IO standardizer (QCSchema).☆203Apr 2, 2026Updated last week
- DFT-D3 interface☆12Apr 3, 2023Updated 3 years ago
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆21Jun 1, 2021Updated 4 years ago
- Dynamic Radii Adjustment for COntinuum Solvation☆18Aug 22, 2025Updated 7 months ago
- Light-weight tight-binding framework☆193Mar 31, 2026Updated last week
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- Pairwise interaction segment activity coefficients, reference implementation in Python☆19Apr 27, 2024Updated last year
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆21Apr 3, 2026Updated last week
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆45Mar 23, 2026Updated 2 weeks ago
- Modular computation tool chain library☆22Mar 4, 2026Updated last month
- General Reference Configuration Interaction package☆14Mar 25, 2026Updated 2 weeks ago
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 5 years ago
- Quantum mechanic mass spectrometry calculation program☆49Aug 1, 2025Updated 8 months ago
- ☆34Jan 31, 2024Updated 2 years ago
- A Framework for Database Accelerated Quantum Chemistry☆11Jul 30, 2024Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11May 15, 2024Updated last year
- DMRG and DMRGSCF☆15Mar 8, 2024Updated 2 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Nov 24, 2025Updated 4 months ago
- Many-body dispersion library☆60Oct 31, 2025Updated 5 months ago
- SpecDis is a handy tool to process the results of quantum-chemical ECD/UV, ORD, or VCD/IR calculations. It supports diverse software pack…☆11Oct 13, 2017Updated 8 years ago
- TD-DMRG and VHCI package☆11Jul 24, 2025Updated 8 months ago
- Combining Psi4 and Numpy for education and development.☆388Jan 8, 2024Updated 2 years ago