Molecular frequency-dependent response properties for arbitrary operators
☆11Oct 25, 2026Updated this week
Alternatives and similar repositories for pymolresponse
Users that are interested in pymolresponse are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A Python script for rendering cube files generated by Psi4☆19Mar 30, 2025Updated last year
- Automatic code generation of Fast Multipole and Barnes-Hut operators☆17Oct 11, 2026Updated 2 weeks ago
- OpenRSP: open-ended response theory.☆17Aug 16, 2020Updated 6 years ago
- optking: A molecular geometry optimization program☆27Oct 13, 2026Updated 2 weeks ago
- ☆18Aug 18, 2026Updated 2 months ago
- 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.
- Public FSM implementation with support for ML-based potential energy surfaces☆17Sep 15, 2026Updated last month
- Argonne Leadership Computing Facility OpenCL tutorial☆10Aug 22, 2025Updated last year
- Parallel Computational Chemistry Application☆18Aug 31, 2017Updated 9 years ago
- Cookiecutter for setting up python projects with pixi that just work☆36Oct 8, 2026Updated 3 weeks ago
- Library for local orbital scaling correction (LOSC).☆19Jul 4, 2024Updated 2 years ago
- adcc: Seamlessly connect your program to ADC☆42Oct 20, 2026Updated last week
- Electronegativity equilibration model for atomic partial charges☆26Updated this week
- Quantum Chemistry Laboratory package☆20Jun 22, 2022Updated 4 years ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆90Jun 8, 2024Updated 2 years ago
- 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.
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆74Updated this week
- DFT-D3 interface☆12Apr 3, 2023Updated 3 years ago
- A simple cube file viewer based on pythreejs☆24Apr 15, 2026Updated 6 months ago
- Backend for Fuelish website☆13Jul 1, 2026Updated 3 months ago
- A Reusable Library for Second-Order Trust Region Orbital Optimization☆24Updated this week
- I can't believe it's NonAbelian!☆33Updated this week
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆72Aug 21, 2024Updated 2 years ago
- Basic numerical tensor algebra library for distributed heterogeneous HPC platforms☆19Mar 13, 2023Updated 3 years ago
- ☆24Aug 18, 2026Updated 2 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- systematic molecular fragmentation by annihilation☆11Nov 11, 2019Updated 6 years ago
- Coupled-cluster package written in Python.☆53May 28, 2026Updated 5 months ago
- Multipurpose ab initio MD program.☆15Sep 3, 2026Updated last month
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 22, 2026Updated 4 months ago
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated 2 years ago
- Aquarius is a parallel quantum chemistry package built on the Cyclops Tensor Framework which provides high-performance structured tensor …☆28Mar 6, 2024Updated 2 years ago
- ☆11Mar 13, 2021Updated 5 years ago
- Tensor Algebra Library Routines for Shared Memory Systems☆40Nov 30, 2023Updated 2 years ago
- Vibrations - a Python Code for Anharmonic Theoretical Vibrational Spectroscopy☆11Sep 28, 2026Updated last month
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- ☆15Oct 9, 2025Updated last year
- QUICK, a GPU-enabled ab intio quantum chemistry software. Now move to the main branch: https://github.com/merzlab/QUICK☆11Jan 19, 2015Updated 11 years ago
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- C/Fortran interoperability library☆18May 24, 2019Updated 7 years ago
- A versatile and easy to use Quantum Chemistry Computational Software☆11Apr 28, 2021Updated 5 years ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Jul 6, 2023Updated 3 years ago
- A very simple quantum chemistry program☆10Jan 4, 2019Updated 7 years ago