Corin Wagen

**Describe the bug** When I run a test GFN0 calculation on H2, I frequently (but not always) see ``malloc`` errors (copied below). Occasionally the calculation just hangs and must be...

restarting stopped crest job?

4

Hello, I'm running ``crest`` on a large and rather flexible system, and although I'm close to finishing after 7 days the cluster automatically kills my job. Is there any way...

permit Hessian computation through Engine?

5

Hello, thanks for the lovely and clean package! I'm curious if you've considered adding a ``calc_hessian`` call to ``Engine()``, so that analytic Hessians might be employed where possible? I know...

Perplexing Fukui Indices

5

**Describe the bug** Fukui indices are bizarre and seem wrong. For carbon monoxide, I get these indices: ``` # f(+) f(-) f(0) 1C -0.466 -0.500 -0.483 2O -0.534 -0.500 -0.517...

Psi4 Doesn't Work w/ Python Multiprocessing (Fork)

2

Here's a minimal reproducible example (`mp_test.py`): ```python import multiprocessing as mp import psi4 def run_psi4(): print("start") psi4.geometry(""" O H 1 0.96 H 1 0.96 2 104.5 """) psi4.energy("scf/sto-3g") print("done") return...

CM5 GFN2 charges

1

**Is your feature request related to a problem? Please describe.** You can compute CM5 charges w/ GFN1, but not with GFN2. See discussion [here](https://xtb-docs.readthedocs.io/en/latest/properties.html#gfn2-xtb). **Describe the solution you'd like** To...

Segfault w/ CPCM-X on small molecules

4

**Describe the bug** With small molecules, CPCM-X calculations often segfault. **To Reproduce** Steps to reproduce the behavior: 1. happens with input ``ammonia.xyz``: ``` 4 HF/STO-3G CCCBDB N 0.000 0.000 0.128...

In [`oeprops.cc`](https://github.com/psi4/psi4/blob/master/psi4/src/psi4/libmints/oeprop.cc#L1415), the function `compute_mulliken_charges()` is defined, which adds a vector of atom-centered Mulliken charges to the wavefunction's array variables: ```c void OEProp::compute_mulliken_charges() { PAC::SharedStdVector Qa, Qb, apcs; std::tie(Qa, Qb,...

Memory Leak in Psi4API

2

Memory usage seems to climb upon repeating calculations in the same process. Here's my test script: ``` import os import psi4 import psutil def check_resources(): process = psutil.Process(os.getpid()) return f"Memory...

Add Fluorine to vDZP Basis Set (for wB97X-3c)

6

Trying to run a fluorine-containing molecule (HF) with wB97X-3c in Psi4 1.9.1 results in the following error: ```sh psi4.driver.qcdb.exceptions.BasisSetNotFound: BasisSet::construct: Unable to find a basis set for atom 1 for...