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 4 months ago
- optking: A molecular geometry optimization program☆27Jun 1, 2026Updated 3 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
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- 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 2 months ago
- Geometrical Counter-Poise Correction☆14Aug 17, 2026Updated last month
- OpenRSP: open-ended response theory.☆16Aug 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☆108Dec 15, 2022Updated 3 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Fast computation of a gaussian and its derivative on a grid.☆32May 20, 2026Updated 3 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 last week
- ☆89Oct 9, 2025Updated 11 months ago
- 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
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of re…☆29Jun 4, 2026Updated 3 months ago
- Libint2 interface to Julia☆14Sep 10, 2020Updated 6 years ago
- Fast continuum solvation based on domain decomposition☆31Sep 2, 2026Updated 2 weeks ago
- Molecular frequency-dependent response properties for arbitrary operators☆12Updated this week
- A simple cube file viewer based on pythreejs☆24Apr 15, 2026Updated 5 months ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆230Sep 5, 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☆266Jun 9, 2026Updated 3 months ago
- Dynamic Radii Adjustment for COntinuum Solvation☆19Aug 22, 2025Updated last year
- 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.
- TREX I/O library☆74Sep 8, 2026Updated last week
- Geometry optimization code that includes the TRIC coordinate system☆228Jul 19, 2026Updated 2 months ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆57Feb 24, 2022Updated 4 years ago
- ☆17Aug 18, 2026Updated last month
- Set of scripts to automate the calculation of crystal lattice energies.☆14Oct 17, 2024Updated last year
- Reusable DFT Grids for the Masses☆19Sep 4, 2026Updated 2 weeks ago
- ☆13Aug 5, 2025Updated last year