An API for the Polarizable Continuum Model
☆38May 31, 2023Updated 3 years ago
Alternatives and similar repositories for pcmsolver
Users that are interested in pcmsolver are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- C++ and Python library for Polarizable Embedding☆24Apr 27, 2026Updated 5 months ago
- optking: A molecular geometry optimization program☆27Jun 1, 2026Updated 4 months ago
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆62Nov 30, 2022Updated 3 years ago
- Program for Molecular Fock Dirac calculations☆12Apr 16, 2020Updated 6 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
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 6 years ago
- adcc: Seamlessly connect your program to ADC☆42Updated this week
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 22, 2026Updated 3 months ago
- Geometrical Counter-Poise Correction☆14Aug 17, 2026Updated last month
- OpenRSP: open-ended response theory.☆17Aug 16, 2020Updated 6 years ago
- Numerical integration grid for molecules.☆52Aug 17, 2026Updated last month
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated 2 years ago
- Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.☆23May 29, 2025Updated last year
- IQmol is an open source molecular editor and visualization package☆109Dec 15, 2022Updated 3 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.
- Fast computation of a gaussian and its derivative on a grid.☆32May 20, 2026Updated 4 months ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11May 15, 2024Updated 2 years ago
- CMake plugin composer.☆46Apr 13, 2026Updated 5 months ago
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- Library first implementation of the D3 dispersion correction☆87Sep 11, 2026Updated 3 weeks ago
- ☆88Oct 9, 2025Updated last year
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Jul 16, 2026Updated 2 months ago
- Molecular Orbital PACkage☆186Aug 10, 2026Updated last month
- An interface program between Gaussian and CFour.☆14Sep 18, 2023Updated 3 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of re…☆29Jun 4, 2026Updated 4 months ago
- Libint2 interface to Julia☆14Sep 10, 2020Updated 6 years ago
- Fast continuum solvation based on domain decomposition☆32Oct 2, 2026Updated last week
- Molecular frequency-dependent response properties for arbitrary operators☆11Oct 1, 2026Updated last week
- A simple cube file viewer based on pythreejs☆24Apr 15, 2026Updated 5 months ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆231Sep 28, 2026Updated last week
- Genetic Algorithm (GA) program for optimizing the parameters of a polarizable force field based on the AMOEBA functional form☆13Jul 27, 2018Updated 8 years ago
- Libint: high-performance library for computing Gaussian integrals in quantum mechanics☆266Sep 29, 2026Updated last week
- TREX I/O library☆76Updated this week
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Geometry optimization code that includes the TRIC coordinate system☆229Jul 19, 2026Updated 2 months ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆58Feb 24, 2022Updated 4 years ago
- ☆18Aug 18, 2026Updated last month
- Set of scripts to automate the calculation of crystal lattice energies.☆14Oct 17, 2024Updated last year
- Dynamic Radii Adjustment for COntinuum Solvation☆19Aug 22, 2025Updated last year
- Reusable DFT Grids for the Masses☆19Sep 4, 2026Updated last month
- ☆13Aug 5, 2025Updated last year