State Interaction Spin-Orbit (SISO) Method for CASSCF and FCI
☆14Oct 29, 2025Updated 7 months ago
Alternatives and similar repositories for fci-siso
Users that are interested in fci-siso are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Software package to handle the many-fermionic operator☆16Jul 30, 2013Updated 12 years ago
- SOC integrals generator with atomic mean field approximation☆10Apr 26, 2026Updated last month
- Program for simulating time evolution in quantum systems using the MCTDHF method.☆17Nov 26, 2017Updated 8 years ago
- ZMPO-DMRG: A Parallel Fock-Space ab DMRG code based on MPO for Quantum Chemistry Hamiltonian☆13Oct 7, 2019Updated 6 years ago
- ☆16Jun 11, 2026Updated last week
- 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.
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆36Oct 27, 2025Updated 7 months ago
- ☆11Mar 13, 2021Updated 5 years ago
- TD-DMRG and VHCI package☆11Jul 24, 2025Updated 10 months ago
- SeQuant: Symbolic Algebra of Tensors over Operators and Scalars☆32Updated this week
- Quantum Chemistry Course @ BNU2021☆23Sep 22, 2022Updated 3 years ago
- Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids☆40Apr 30, 2026Updated last month
- Efficient parallel quantum chemistry DMRG in MPO formalism☆117May 29, 2026Updated 2 weeks ago
- ☆23Mar 11, 2023Updated 3 years ago
- A Python package for wave function-based quantum embedding☆41May 18, 2026Updated last month
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Python implementation of electronic structure theories for simulating spectroscopic properties☆22Updated this week
- SeQuant: second quantization toolkit☆16Nov 19, 2022Updated 3 years ago
- A Python script for rendering cube files generated by Psi4☆19Mar 30, 2025Updated last year
- davidson iterative diagonalizer☆12Jun 30, 2021Updated 4 years ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆48May 14, 2026Updated last month
- An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of re…☆28Jun 4, 2026Updated 2 weeks ago
- Provides compile-time contraction pattern analysis to determine optimal tensor operation to perform.☆71Jun 12, 2026Updated last week
- Notes on Electronic Structure Theory (CHEM532)☆25Feb 14, 2025Updated last year
- Point symmetry analysis tool for theoretical chemistry objects☆22Apr 20, 2026Updated last month
- 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.
- This is a C version of the SCF code found in Appendix B of Modern Quantum Chemistry, An Introduction to Electronic Structure Theory by A.…☆10Jan 1, 2019Updated 7 years ago
- Standalone NECI codebase designed for FCIQMC and other stochastic quantum chemistry methods.☆57May 18, 2026Updated last month
- A library of density matrix embedding theory (DMET).☆41Jan 26, 2025Updated last year
- gammcor code☆11Mar 10, 2026Updated 3 months ago
- A python module implementing accurate Hartree-Fock Slater orbitals for atoms under spherical symmetry.☆23Sep 7, 2025Updated 9 months ago
- ☆15Feb 20, 2025Updated last year
- Multi-collinear functional☆10Feb 12, 2026Updated 4 months ago
- QuAcK: a software for emerging quantum electronic structure methods☆33Jun 10, 2026Updated last week
- Realtime Extensions to PySCF (TDDFT etc.)☆11Sep 11, 2017Updated 8 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.
- ☆15Jun 1, 2026Updated 2 weeks ago
- Symbolic manipulation of operator strings for quantum chemistry☆23Jan 10, 2023Updated 3 years ago
- An interface for ELK-Wannier90 calculations☆16Oct 13, 2020Updated 5 years ago
- Dyson equation solvers for Green's function methods☆12May 11, 2026Updated last month
- Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.☆47Apr 23, 2026Updated last month
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Aug 18, 2022Updated 3 years ago
- A Wannier90 python interface for VASP and PySCF☆43Oct 21, 2025Updated 7 months ago