State Interaction Spin-Orbit (SISO) Method for CASSCF and FCI
☆13Oct 29, 2025Updated 4 months ago
Alternatives and similar repositories for fci-siso
Users that are interested in fci-siso are comparing it to the libraries listed below
Sorting:
- Software package to handle the many-fermionic operator☆16Jul 30, 2013Updated 12 years ago
- SOC integrals generator with atomic mean field approximation☆10Jul 11, 2025Updated 7 months ago
- Program for simulating time evolution in quantum systems using the MCTDHF method.☆17Nov 26, 2017Updated 8 years ago
- ☆13Feb 25, 2026Updated last week
- ZMPO-DMRG: A Parallel Fock-Space ab DMRG code based on MPO for Quantum Chemistry Hamiltonian☆12Oct 7, 2019Updated 6 years ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆35Oct 27, 2025Updated 4 months ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆21Updated this week
- SeQuant: second quantization toolkit☆16Nov 19, 2022Updated 3 years ago
- A Python package for wave function-based quantum embedding☆39Feb 25, 2026Updated last week
- Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids☆39Feb 28, 2026Updated last week
- A library of density matrix embedding theory (DMET).☆38Jan 26, 2025Updated last year
- Quantum Chemistry Course @ BNU2021☆23Sep 22, 2022Updated 3 years ago
- A Python script for rendering cube files generated by Psi4☆19Mar 30, 2025Updated 11 months ago
- Efficient parallel quantum chemistry DMRG in MPO formalism☆101Updated this week
- Realtime Extensions to PySCF (TDDFT etc.)☆11Sep 11, 2017Updated 8 years ago
- gammcor code☆11Sep 25, 2025Updated 5 months ago
- 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
- SeQuant: Symbolic Algebra of Tensors over Operators and Scalars☆26Updated this week
- A python module implementing accurate Hartree-Fock Slater orbitals for atoms under spherical symmetry.☆23Sep 7, 2025Updated 6 months ago
- ☆22Mar 11, 2023Updated 2 years ago
- Symbolic manipulation of operator strings for quantum chemistry☆21Jan 10, 2023Updated 3 years ago
- Multi-collinear functional☆10Feb 12, 2026Updated 3 weeks ago
- ☆15Mar 3, 2026Updated last week
- TD-DMRG and VHCI package☆11Jul 24, 2025Updated 7 months ago
- Dyson equation solvers for Green's function methods☆12Feb 25, 2026Updated last week
- ☆11Mar 13, 2021Updated 4 years ago
- QuAcK: a software for emerging quantum electronic structure methods☆30Mar 2, 2026Updated last week
- Correlation consistent Gaussian basis sets for solids☆25May 31, 2025Updated 9 months ago
- Notes on Electronic Structure Theory (CHEM532)☆25Feb 14, 2025Updated last year
- Enpower ABACUS calculation, for high efficiency, for high precision. Pseudopotential and Numerical Atomic Orbital library (developing)☆12Mar 11, 2025Updated 11 months ago
- ☆12Feb 20, 2025Updated last year
- davidson iterative diagonalizer☆12Jun 30, 2021Updated 4 years ago
- Python Based Auxiliary-Field Quantum Monte Carlo☆27Dec 11, 2023Updated 2 years ago
- An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of re…☆28Apr 13, 2023Updated 2 years ago
- Standalone NECI codebase designed for FCIQMC and other stochastic quantum chemistry methods.☆56Jun 20, 2023Updated 2 years ago
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Mar 10, 2021Updated 4 years ago
- PyHEOM: Python 3 library to simulate open quantum dynamics based on HEOM theory☆16Jan 31, 2023Updated 3 years ago
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Aug 18, 2022Updated 3 years ago
- An interface for ELK-Wannier90 calculations☆16Oct 13, 2020Updated 5 years ago