Martin (Mino) Olsson

Server calculation and python exit

1

**Expected behavior** The code should exit properly upon usage. **Actual behavior** The code runs smoothly but the process is killed "forrtl: error (78): process killed (SIGTERM)" after finishing server calculation....

**Expected behavior** The code was expected to work for a +1 formal charge molecule The IUPAC name of the molecule is (1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-azaniumyl-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside. Canonical SMILES: `"O[C@@H]1[C@@H](O[C@H](C[C@@H]1[NH3])O[C@H]1C[C@](O)(C(=O)CO)Cc2c(O)c3c(c(c12)O)C(=O)c1c(C3=O)cccc1OC)C"` **Actual behavior** There is...

I found a typo in the documentation that should be **hf/6-31g***. _Setting up the job (https://psiresp.readthedocs.io/en/latest/examples/01_examples_resp_single_server.html#Setting-up-the-job)_ _Let’s first set up some job options. The typical method and basis set for...

The documentation on how to implement the pre-configured RESP2 is poor. I would like to see an example showing the use of the RESP2 class to calculate RESP2 charges to...