(wip) theory benchmark planning

ref: torsiondrive w/ MP2/6-311+G** → then optimize each frame with MP2/heavy-aug-cc-pVTZ → single point calculation with CCSD(T)/CBS

1. accuracy in optimized geometries

   1. method: (1) optimization of each frame in the reference torsion scan with varying combination of methods and basis sets. Then compare RMSD with the reference or (2) run entire torsiondrive for each combination

   2. effect of varying electronic structure theory (b3lyp/b3lyp-d3bj/ b3lyp-nl/ wb97x-v)

      1. from conformational energies benchmarking paper. (they were used with def2-qzvp)

      2. basis set: ?

   3. effect of varying basis sets(def2 family, 6-31+g**, 6-311+g**)

      1. functional: b3lyp-d3bj

2. accuracy in energy

   1. method: single point energy calculation at the reference frames and compare the deltadelta energy

   2. effect of varying electronic structure theory (b3lyp-d3bj/ b3lyp-nl/ wb97x-v)

      1. from conformational energies benchmarking paper. (they were used with def2-qzvp)

      2. basis set: def2-qzvp

   3. effect of varying basis sets(def2 family, 6-31+g**, 6-311+g**)

      1. functional: b3lyp-d3bj

• Psi4 performance benchmark for a single gradient calculation of FGG114 on i7-6850K 1 core

b3lyp-d3bj/6-311+g** (603 s) b3lyp-d3bj/6-31+g**(456 s)

mp2/cc-pvtz(2372 s), mp2/heavy-aug-cc-pvtz(10934 s), mp2/6-311+g**(1211 s)