LCPQ / qcmath
Mathematica modules for electronic structure calculations
☆27Updated last year
Alternatives and similar repositories for qcmath:
Users that are interested in qcmath are comparing it to the libraries listed below
- Automatic equation of motion coupled cluster generator☆16Updated last year
- Crawford's Quantum Chemistry Exercises by Python approach☆30Updated 2 years ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆20Updated 9 months ago
- QuAcK: a software for emerging quantum electronic structure methods☆24Updated this week
- Hartree-Fock Python☆17Updated 2 years ago
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Updated 2 years ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆15Updated this week
- State Interaction Spin-Orbit (SISO) Method for CASSCF and FCI☆11Updated last year
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago
- Quantum-electrodynamical Time-dependent Density Functional Theory Within Gaussian Atomic Basis☆14Updated last year
- Coupled-cluster package written in Python.☆38Updated 3 weeks ago
- Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids☆36Updated last year
- solid_dmft is a versatile python wrapper to perform DFT+DMFT calculations utilizing the TRIQS software library.☆33Updated last week
- Pythonic electronic structure theory.☆16Updated this week
- Correlation consistent Gaussian basis sets for solids☆23Updated 11 months ago
- Symbolic manipulation of operator strings for quantum chemistry☆21Updated 2 years ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆28Updated last year
- ☆31Updated 4 years ago
- Reference implementation of GW☆13Updated 5 years ago
- ☆10Updated last month
- Cornell-Holland Ab-initio Materials Package☆16Updated 8 months ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆16Updated 3 years ago
- Tutorials showcasing various capabilities of Libra☆23Updated last month
- ZMPO-DMRG: A Parallel Fock-Space ab DMRG code based on MPO for Quantum Chemistry Hamiltonian☆11Updated 5 years ago
- An MPO-based DMRG code for Quantum Chemistry☆12Updated 6 years ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆19Updated 2 weeks ago
- A Python package for wave function-based quantum embedding☆34Updated 2 weeks ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 2 months ago
- SOC integrals generator with atomic mean field approximation☆9Updated 6 months ago
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆22Updated last year