Brilliantly Advanced General Electronic-structure Library
☆124Mar 31, 2025Updated last year
Alternatives and similar repositories for bagel
Users that are interested in bagel are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆19Aug 9, 2026Updated 2 months ago
- SOC integrals generator with atomic mean field approximation☆11Apr 26, 2026Updated 5 months ago
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated 2 years ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 5 years ago
- MRH's research code☆34Updated this week
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Python implementation of electronic structure theories for simulating spectroscopic properties☆26Updated this week
- Wave-function analysis tool library☆28Mar 29, 2026Updated 6 months ago
- Symbolic manipulation of operator strings for quantum chemistry☆23Jan 10, 2023Updated 3 years ago
- ERKALE -- HF/DFT from Hel☆56Updated this week
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆73Jul 15, 2025Updated last year
- code for single-ended and double-ended molecular GSM☆68Jun 30, 2026Updated 3 months ago
- Program for Molecular Fock Dirac calculations☆12Apr 16, 2020Updated 6 years ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆90Jun 8, 2024Updated 2 years ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆56Updated this week
- 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.
- ☆73Jun 15, 2025Updated last year
- SpecDis is a handy tool to process the results of quantum-chemical ECD/UV, ORD, or VCD/IR calculations. It supports diverse software pack…☆12Oct 13, 2017Updated 9 years ago
- Amateurish molecular electronic structure program.(for linux)☆25Nov 1, 2016Updated 9 years ago
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆103Jul 24, 2021Updated 5 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆34May 15, 2026Updated 4 months ago
- Quantum Chemistry Laboratory package☆20Jun 22, 2022Updated 4 years ago
- ☆11Mar 13, 2021Updated 5 years ago
- Software package to handle the many-fermionic operator☆16Jul 30, 2013Updated 13 years ago
- Gauge-including magnetically induced currents.☆34Dec 7, 2023Updated 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 python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆27Jan 4, 2026Updated 9 months ago
- SeQuant: second quantization toolkit☆16Nov 19, 2022Updated 3 years ago
- general GTO integrals for quantum chemistry☆252Jun 21, 2026Updated 3 months ago
- QUICK: A GPU-enabled ab intio quantum chemistry software package☆220Updated this week
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆74Oct 5, 2026Updated last week
- ☆63Mar 2, 2026Updated 7 months ago
- **ARCHIVED — development moved to github.com/fevangelista/wickd**☆55Aug 28, 2026Updated last month
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆109Feb 11, 2025Updated last year
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆64Jul 17, 2025Updated last year
- 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.
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆42Aug 12, 2026Updated 2 months ago
- Provides compile-time contraction pattern analysis to determine optimal tensor operation to perform.☆72Sep 30, 2026Updated last week
- 浙 江大学王林军课题组入门指南☆87Mar 2, 2020Updated 6 years ago
- Efficient parallel quantum chemistry DMRG in MPO formalism☆128Updated this week
- Python module for quantum chemistry☆1,693Updated this week
- Realtime Extensions to PySCF (TDDFT etc.)☆11Sep 11, 2017Updated 9 years ago
- Program for simulating time evolution in quantum systems using the MCTDHF method.☆17Nov 26, 2017Updated 8 years ago