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
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☆30Mar 13, 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.☆58Jan 10, 2026Updated 2 months ago
- SOC integrals generator with atomic mean field approximation☆10Jul 11, 2025Updated 8 months ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆25Jan 5, 2026Updated 2 months ago
- An open source program for the description of metastable electronic states in molecules.☆24Mar 10, 2026Updated last week
- Crawford's Quantum Chemistry Exercises by Python approach☆32Jul 10, 2022Updated 3 years ago
- A molecular integral code generator☆12Feb 7, 2016Updated 10 years ago
- Set of tools for trexio files☆19Oct 27, 2025Updated 4 months ago
- ☆13Feb 20, 2025Updated last year
- A modular electronic structure theory code☆21Aug 11, 2018Updated 7 years ago
- ☆19Jul 25, 2022Updated 3 years ago
- 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 …☆20Mar 13, 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 4 months ago
- Quantum Monte Carlo package, TurboRVB☆31Nov 25, 2025Updated 3 months ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆21Updated this week
- ☆13Updated this week
- Open Orbital Optimizer☆34Jan 25, 2026Updated last month
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆12Jan 29, 2026Updated last month
- MRH's research code☆26Updated this week
- QUESTDB: A Database of Highly-Accurate Excitation Energies☆19Dec 9, 2025Updated 3 months ago
- Quantum Monte Carlo Kernel Library☆39Mar 13, 2026Updated last week
- QMC=Chem version 2☆20Dec 30, 2025Updated 2 months ago
- Donostia Natural Orbital Functional Software☆24Mar 3, 2026Updated 2 weeks ago
- A Python script for rendering cube files generated by Psi4☆19Mar 30, 2025Updated 11 months ago
- 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
- calculate chemical bond strength in solids, surfaces and molecules☆24Sep 6, 2025Updated 6 months ago
- Quantum Package : a programming environment for wave function methods☆79Mar 11, 2026Updated last week
- AiiDA plugin for Quantum Package 2.0☆13May 29, 2024Updated last year
- adcc: Seamlessly connect your program to ADC☆39Mar 13, 2026Updated last week
- Main repository for the CP-PAW code☆12Nov 4, 2025Updated 4 months ago
- Generate isosurface from density data☆14Mar 7, 2026Updated 2 weeks ago
- Python tools for quantum chemical calculations☆21Jan 19, 2024Updated 2 years ago
- A modern C++ library for high-performance configuration interaction methods☆20Feb 3, 2026Updated last month