Examples

• sequential_GO_to_SPC Example showing a geometry optimization with B3LYP/def2-SVP and a single point on the optimized structure with B3LYP/def2-TZVP.
• batch_conformer_search Example showing how to run a batch of conformer searches over different SMILES strings.
• custom_conformer_search Example showing how to run a customized conformer search using 3 stages of DFT filters at different levels of theory.
• fsapt Examples showing how to run F-SAPT calculations via the Promethium API.
• hessian_timings Example showing a geometry optimization + frequency calculation with the print_hessian_timings flag set to True.
• ts_opt_demo This example takes a transition state structure from the supplemental material of a paper and runs a transition state optimization on it.
• ts_endpoints_demo This example takes reactant and product structures from the same paper as above and runs a TS optimization from endpoints.
• reaction_paths Example showing a grid search, calculating four reaction paths for solvent-mediated proton transfer. One in the gas phase, one with one explicit water, one with two waters and one with three. The results show that two water molecules most effectively mediate the proton transfer (i.e. have the lowest barrier).
• interaction_energy Example showing how to run an Interaction Energy workflow via the Promethium API.