alongd
commented
2 years ago We should add several adapters for conformer generation, even let users order their execution sequence, e.g., [CCCBDB, xTB, ARC's map]
Open alongd opened 4 years ago
alongd
commented
2 years ago We should add several adapters for conformer generation, even let users order their execution sequence, e.g., [CCCBDB, xTB, ARC's map]
ARC should search CCCBDB to scrap geometries, if available, before generating conformers. Usually, the species on CCCBDB are relatively "small", so this is not so much to improve the chances of getting the correct conformer but to increase the efficiency by reducing the number of spawned jobs (several conformers are run and compared per species).