kgururangan / Quantum-ChemistryLinks
Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various things
☆16Updated 4 years ago
Alternatives and similar repositories for Quantum-Chemistry
Users that are interested in Quantum-Chemistry are comparing it to the libraries listed below
Sorting:
- Python implementation of electronic structure theories for simulating spectroscopic properties☆17Updated this week
- Crawford's Quantum Chemistry Exercises by Python approach☆30Updated 2 years ago
- Realtime Extensions to PySCF (TDDFT etc.)☆11Updated 7 years ago
- ☆10Updated 4 months ago
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Updated 4 years ago
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Updated last year
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- QuAcK: a software for emerging quantum electronic structure methods☆25Updated 2 weeks ago
- Symbolic manipulation of operator strings for quantum chemistry☆21Updated 2 years ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 4 months ago
- Coupled-cluster package written in Python.☆40Updated last month
- a demonstration of Davidson eigensolver for TDA and TDDFT problem based on PySCF☆11Updated 8 months ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆20Updated 2 months ago
- An example to implement PBC SCF☆14Updated 6 years ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆33Updated 3 months ago
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago
- Pythonic electronic structure theory.☆17Updated 3 weeks ago
- Hartree-Fock Python☆18Updated 2 years ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆19Updated 3 weeks ago
- Machine-learning quantum mechanics☆10Updated 4 years ago
- Tutorials showcasing various capabilities of Libra☆23Updated 2 weeks ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆37Updated 3 weeks ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆11Updated 7 months ago
- Learning Machine Learning☆14Updated last year
- Simple Hartree-Fock codes in Python, C++, fortran☆14Updated 7 years ago
- MOHA: MOlecular HAmiltonian☆15Updated last year
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆29Updated 2 years ago
- SOC integrals generator with atomic mean field approximation☆10Updated last month
- General Reference Configuration Interaction package☆14Updated 3 weeks ago