Results for "gaussian-type-orbitals"

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ifilot / Pyqint

An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimization

universal

computational-chemistryelectronic-structureelectronic-structure-calculations+6

Updated 1mo ago

FermiQC / GaussianBasis.jl

Package to handle integrals over Gaussian-type atomic orbitals.

universal

Updated 1mo ago

seongsukim-ml / GPWNO

Gaussain plane-wave neural operator (GPWNO) is a novel approach to predict the electron density of molecule, combining two types of the bases: Gaussian-type orbital and plane-wave.

universal

Updated 29d ago

ifilot / Pydft

Python-based localized-orbital Density Functional Theory code for educational purposes.

zed

computational-chemistrydensity-functional-theorygaussian-type-orbitals+2

Updated 6d ago