smores validation

[austin-mroz]

We need to determine which chemical systems we will use to validate the SMORES workflow. These should come from Sigman's Nat Chem paper, and Paton's wSterimol paper.

to-do:

1. compile list of benchmarks
2. setup gaussian calculations (this will help us validate psi4 ESP gen for this problem)
3. setup psi4 calculations
4. calculate sterimol parameters for this systems using wSterimol

This issue is resolved when geometry optimizations have been performed for all validation systems and we have a table of sterimol parameters for each of the systems we're studying.