/tools/ModelHamiltonian
ModelHamiltonian
theochem/ModelHamiltonian
summary
ModelHamiltonian is a Python utility that generates 1- and 2-electron integrals for various model Hamiltonians, facilitating their use in molecular quantum chemistry software. It allows users to specify connectivity and Hamiltonians, producing outputs suitable for integration with other computational tools.
description
Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.
topics
model-hamiltoniansquantum-chemistryhubbard-modelpariser-parr-pople-modelhuckel-methodheisenberg-modelising-modelelectronegativity-equalizationfcidumprichardson-gaudin-modeltju-modelextended-hubbardlattice-modelchatgpt
Ratings
N/A
0 ratings
Rate this tool: