Charlie Adams

ESP grid files from psi4.

2

**Is your feature request related to a problem? Please describe.** I am trying to produce grid_esp and grid_properties alongside a number of one-electron properties (https://psicode.org/psi4manual/1.5.0/oeprop.html). However, I'm not sure if...

Memory leak when returning wfn in 1.8.1

1

I am currently building a high throughput program to calculate various one electron properties of large sets of molecules. I am using psi4 1.81 and interacting with the program via...

Feature/multiprocessing for esp rebuild

2

## Description Updated the cli tool for reconstructing the ESP from orbitals and eigenvalues. ## Todos Notable points that this PR has either accomplished or will accomplish. - [x] Updated...