/tools/g-xtb
g-xtb
grimme-lab/g-xtb
summary
g-xTB is a development version of a general-purpose semiempirical quantum mechanical method that approximates molecular properties. It supports geometry optimization and numerical gradient calculations, making it useful for various molecular simulations and analyses.
description
Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).
topics
dftsqm
Ratings
N/A
0 ratings
Rate this tool: