Molecular QM TURBOMOLE capabilities for SimStack

Version: v0.28.4

Author(s): Wolfgang Wenzel, Phillip Dullinger

SimStack TURBOMOLE quantum chemistry geometry optimization ricc2 workflow nodes

A SimStack capability package containing molecular input models and workflow nodes for TURBOMOLE. The bundle includes single-point calculations, geometry optimization, ricc2 calculations, semiempirical calculations, and multistep optimization workflows, together with input-writing and output-parsing utilities.

Source:: https://github.com/simstack/molecular_qm_turbomole