Published August 21, 2022 | Version v1
Other Open

DFTB+ optimization from SMILES, using 3ob parameter set.

Authors/Creators

  • 1. Molecular Sciences Software Institute

Description

Optimizes a single structure given the SMILES string, using DFTB+ using the 3ob parameter set.

Files

Files (18.5 kB)

Name Size Download all
md5:5fc1929532b9ef5b0dabf5aa65934d28
18.5 kB Download