Supporting information (calculation outputs, structures) for https://doi.org/10.1021/acs.jpca.1c03061
The folder structure is method, basis set, then "standard" calculations. Variations are in further subfolders.
folder | description of contents |
---|---|
b3lyp/methane |
Calculations for establishing spring and angle force coefficients for methane, B3LYP/6-31G(d) |
m05-2x/def2-tzvp |
All calculations based on M05-2X/def2-TZVP structures. |
wb97x-d/def2-tzvp |
All calculations based on wB97X-D/def2-TZVP structures, including SAPT. |
wb97x-d/def2-tzvp/swap_metals |
Placing magnesium in the calcium-bound structure and vice-versa |
Originally, some of the calculations were combined geometry optimization and vibrational frequency calculations in the same input. These inputs and outputs have all been split. (As a result, some of the frequency inputs repeated in their respective outputs have $molecule read
, where the extracted input has been modified to work standalone.)
methane.out
is really the entire contents ofb3lyp/methane
.{apo,ca,mg}_opt_freq_{m,w}.out
are{m05-2x,wb97x-d}/def2-tzvp/{apo,ca_ct,mg_ct}_{opt,freq}.out
, where the optimization and frequency parts have been split as described above.{ca,mg}_{eda_w,sapt}.out
arewb97x-d/def2-tzvp/{ca,mg}_ct_{eda,sapt_gas}.out
.{cainmg,mginca}_{eda_w,sapt}.out
arewb97x-d/def2-tzvp/swap_metals/{cainmg,mginca}_ct_{eda,sapt_gas}.out
.
The script to make EDA/SAPT analysis tables is also provided under wb97x-d/def2-tzvp/analysis.py
. It depends on cclib, pydantic, and pylatex.