Description of methods used for collection/generation of data:
- MP2 calculations for 100 different twist angles were run for each system using VASP. The sfTA code was then run over the MP2 structure factor outputs to find the sfTA twist angle. The sfTA twist angle was then used to run a single CCSD/DCSD calculation and the energy was collected
- The basis set calculations were run over a range of nbands (16, 24, 32, 40, 48) using the above sfTA method to get the CCSD basis set energies. These energies were then graphed and extrapolated to the CBS limit and used to calculate a correction for the BSIE.
- sfTA-CCSD calculations for all systems were run using the sfTA twist angle. CCSD-FS data was obtained by adding a finite size correction taken from a cc4s calculation to the CCSD energies, TA-CCSD were obtained by running 100 random twist angles and averaging the final energies.
Methods for processing the data: Data was all gathered from VASP output using a bash script (not provided) and converted to eV/atom before being graphed using a python script (not included in repository). All corrections (basis set correction, FS correction, etc) were added to the energies using the python graphing script.
Software-or-Instrument-specific information needed to interpret the data, including software and hardware version numbers: All files are readable by any text editor.