Data deposit for:

Correcting density-driven errors in projection-based embedding
R. C. R. Pennifold, S. J. Bennie, T. F. Miller III, F. R. Manby, 
J. Chem. Phys., accepted (2017)

The data deposit is organised as follows:

calculations:

  The *.molden files contain orbitals used for plotting, the results of which
  are under the papers directory.

  The *.mol files contain the input scripts used to launch the Molpro jobs.

  The *.out file contain the output from the Molpro calculations.

  ionised_water_tetramer:
  
    Data pertaining to plots in figures 1--5

    Files starting with "triangle_" refer to structure 1 in figure 1
    Files starting with "chain_" refer to structure 2 in figure 1
    Folder names contain the name of a DFT exchange-correlation functional
    Folders starting with "hf-" are where the DFT energy was evaluated using HF 
    orbitals (e.g. hf-b3lyp)
    Folders ending "_embed" include embedding calculations

    geometries:
      Geometries of water clusters in xyz format

    ccsdpt:
      CCSD(T) input and output files

    orbitals:
      Files used to generate the orbital plots in figure 3

    mixing:
      Calculations with varying fraction of HF exchange for figure 4

  hydrocarbons:
  
    Data pertaining to figure 7

    Data for calculations on hexane and butylamine borane. The data are
    organised in subfolders "butylamine" and "hexane". Within each of these
    there is a shared structure, described below.
    
    blyp_embed:
      Inputs/outputs for CCSD(T)-in-BLYP calculations

    hf_embed:
      Inputs/outputs for CCSD(T)-in-HF calculations
      
    dc_blyp  
      Inputs/outputs for CCSD(T)-in-(HF-BLYP) calculations
    

results:

  Contains comma separated variable and MS-excel files with the data that was 
  used to generate all plots of numerical data in the paper