/tools/cuGBasis
cuGBasis
theochem/cuGBasis
summary
CuGBasis is a high-performance library designed for efficient computation of quantum chemistry density-based descriptors using CUDA and Python. It enables the calculation of molecular orbitals, electron density, and other quantum chemistry properties, making it a valuable tool for researchers in computational chemistry.
description
High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.
topics
atoms-in-moleculesconceptual-dftcudaelectron-densitygpupythonquantumquantum-chemistrycomputational-chemistryqtaimtheoretical-chemistry
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