do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
☆90Jun 8, 2024Updated 2 years ago
Alternatives and similar repositories for McMurchie-Davidson
Users that are interested in McMurchie-Davidson are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated 2 years ago
- Symbolic manipulation of operator strings for quantum chemistry☆23Jan 10, 2023Updated 3 years ago
- davidson iterative diagonalizer☆12Jun 30, 2021Updated 5 years ago
- Hartree-Fock Python☆20Jan 14, 2023Updated 3 years ago
- do the Fourier transform using the method of Padé approximants☆23Nov 4, 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.
- A C++ library for evaluating non-orthogonal matrix elements in electronic structure☆28Feb 19, 2025Updated last year
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- general GTO integrals for quantum chemistry☆251Oct 21, 2026Updated last week
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆72Aug 21, 2024Updated 2 years ago
- Computational Chemistry Input Generator☆53Jun 11, 2026Updated 4 months ago
- The Ghent Quantum Chemistry Package for electronic structure calculations☆37Dec 12, 2025Updated 10 months ago
- Libint: high-performance library for computing Gaussian integrals in quantum mechanics☆268Updated this week
- ☆51Updated this week
- Combining Psi4 and Numpy for education and development.☆405Jan 8, 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.
- Dyson equation solvers for Green's function methods☆12Jul 6, 2026Updated 3 months ago
- ERKALE -- HF/DFT from Hel☆56Oct 18, 2026Updated last week
- ☆19Jul 25, 2022Updated 4 years ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 22, 2026Updated 4 months ago
- Coupled-cluster package written in Python.☆53May 28, 2026Updated 5 months ago
- Quantum Chemistry Laboratory package☆20Jun 22, 2022Updated 4 years ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆38Apr 7, 2019Updated 7 years ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆125Mar 13, 2022Updated 4 years ago
- Notes on Electronic Structure Theory (CHEM532)☆26Feb 14, 2025Updated last year
- 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.
- A molecular integral code generator☆12Feb 7, 2016Updated 10 years ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆74Updated this week
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 5 years ago
- Geometry optimization code that includes the TRIC coordinate system☆230Jul 19, 2026Updated 3 months ago
- A research-grade quantum chemistry program written in Julia☆68Apr 7, 2021Updated 5 years ago
- ☆73Jun 15, 2025Updated last year
- An API for the Polarizable Continuum Model☆38May 31, 2023Updated 3 years ago
- Molecular frequency-dependent response properties for arbitrary operators☆11Updated this week
- A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.☆69May 18, 2021Updated 5 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Quantum Package : a programming environment for wave function methods☆80Oct 22, 2026Updated last week
- ☆63Mar 2, 2026Updated 7 months ago
- Molecular structure optimizer☆134Jul 18, 2026Updated 3 months ago
- Solutions for Modern Quantum Chemistry, Szabo & Ostlund☆104Feb 16, 2025Updated last year
- QUICK: A GPU-enabled ab intio quantum chemistry software package☆222Oct 13, 2026Updated 2 weeks ago
- ☆30Nov 5, 2025Updated 11 months ago
- A fully autodifferentiable and variational HF☆43Jun 18, 2020Updated 6 years ago