Mathematica modules for electronic structure calculations
☆37Aug 30, 2023Updated 2 years ago
Alternatives and similar repositories for qcmath
Users that are interested in qcmath are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Automatic equation of motion coupled cluster generator☆17Jul 29, 2023Updated 2 years ago
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Aug 18, 2022Updated 3 years ago
- QuAcK: a software for emerging quantum electronic structure methods☆33May 12, 2026Updated last week
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆61May 9, 2026Updated last week
- 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.
- SOC integrals generator with atomic mean field approximation☆10Apr 26, 2026Updated 3 weeks ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆26May 4, 2026Updated 2 weeks ago
- An open source program for the description of metastable electronic states in molecules.☆24Apr 27, 2026Updated 3 weeks ago
- A molecular integral code generator☆12Feb 7, 2016Updated 10 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆32Jul 10, 2022Updated 3 years ago
- Set of tools for trexio files☆19Apr 15, 2026Updated last month
- ☆14Feb 20, 2025Updated last year
- A modular electronic structure theory code☆21Aug 11, 2018Updated 7 years ago
- ☆19Jul 25, 2022Updated 3 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.
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Oct 25, 2023Updated 2 years ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆21May 7, 2026Updated last week
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated last year
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆36Oct 27, 2025Updated 6 months ago
- Quantum Monte Carlo package, TurboRVB☆31Nov 25, 2025Updated 5 months ago
- ☆15Apr 26, 2026Updated 3 weeks ago
- Open Orbital Optimizer☆35May 13, 2026Updated last week
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆12Jan 29, 2026Updated 3 months ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆22Updated 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.
- MRH's research code☆27Updated this week
- QUESTDB: A Database of Highly-Accurate Excitation Energies☆20May 4, 2026Updated 2 weeks ago
- Quantum Monte Carlo Kernel Library☆40Mar 24, 2026Updated last month
- QMC=Chem version 2☆20Dec 30, 2025Updated 4 months ago
- Donostia Natural Orbital Functional Software☆25May 13, 2026Updated last week
- Spin-projected Unrestricted Hartree-Fock program☆10Apr 4, 2026Updated last month
- A Python script for rendering cube files generated by Psi4☆19Mar 30, 2025Updated last year
- Symmetry data and utilities related to crystallography and X-ray scattering☆27Jul 7, 2023Updated 2 years ago
- systematic molecular fragmentation by annihilation☆11Nov 11, 2019Updated 6 years ago
- 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.
- calculate chemical bond strength in solids, surfaces and molecules☆24Sep 6, 2025Updated 8 months ago
- Quantum Package : a programming environment for wave function methods☆79May 6, 2026Updated 2 weeks ago
- AiiDA plugin for Quantum Package 2.0☆13May 29, 2024Updated last year
- adcc: Seamlessly connect your program to ADC☆40May 13, 2026Updated last week
- Main repository for the CP-PAW code☆12Apr 29, 2026Updated 3 weeks ago
- Generate isosurface from density data☆14Mar 7, 2026Updated 2 months ago
- Python tools for quantum chemical calculations☆21Jan 19, 2024Updated 2 years ago