This file describes the contents of the tarballs and lists
compatible version of the software they relate to.


Main.tar.gz
===========
This tarball contains the CCSD(T) and DFT calculations from which we
have performed the fits to generate our optimized functionals.

The tarball consists of a root directory named Main.  Below we list
the contents of this directory tarball associated with each stage of
the calculations.

Generate CCSD(T) and KS-DFT energies
------------------------------------
* Run_clusters/Job

  Runs MOLPRO for ccsd(T) and rks, and for range of clusters and basis
  sets.  Output is stored in ./Store_ccsd and ./Store_rks.
  Modification of Job required to generate ccsd or rks, and selected
  basis sets for each cluster size.  Modification of Hn.template
  required for rks calculations with batch (1,3,5) of functionals.
  See Hn.template_(1,3,5).

* Store_ccsd/hcluster_extract_e
  Store_rks/hcluster_extract_e

  Get total energies and tabulate in e_<sym>_<pressure>.dat files as
  energy/[H2]

* Store_ccsd/hcluster_extrap_e
  Store_rks/hcluster_extrap_e

  Extrapolate tabulated total energies (to standard out).
  Provides Total_energy_ccsdt.data with no dispersion corrections.

Dispersion corrections
----------------------
* Run_clusters/generate_D3_corrections

  Generates Dispersion_corrections_for_ksdft.data which contains
  dispersion corrections for each functional and cluster.  This
  script used the DFT-D3 code of Stefan Grimme.

Optimise KS-DFT functionals
---------------------------
* Run_optimise_functionals/Que

  Generate 8 optimised functionals:
    O_1  O_1-D3
    O_2  O_2-D3
    O_3  O_3-D3
    O_4  O_4-D3
  Requires CCSD(T) data to be present in ./Store_ccsd.
  Optimised parameters are put into p.dat_<functional name> files.

Generate isolated H KS-DFT energies for self-interaction:
---------------------------------------------------------
* Store_dft/

  Contains KS-DFT evaluation for range of basis sets.

Generate gwfn files for CASINO:
-------------------------------
* Run_make_gwfn/Job

  Runs Molpro with O3 to generate <name>.molden files (and reorder
  them).

* Run_make_gwfn/Store_rks/generate_gwfn

  Generate gwfn files for CASINO from <name>/molden files.
  Results stored in ./Run_make_gwfn/Store_rks.  gwfn.data files
  omitted, provided in DMC tarball instead.

Final data files
----------------
* Total_energy_ccsdt.data

  CCSD(T) Energy/[H2].

* Total_energy_ks-dft.data

  KS-DFT Energy/[H2] (no dispersion).

* Dispersion_corrections_for_ksdft.data

  D3 dispersion correction energy/[H2].

* SI_error_for_H1.data

  KS-DFT Self-interaction error for each functional.


DMC.tar.gz
==========
This tarball contains the files from the DMC calculations used
to verify the reliability of the functionals.

The tarball consists of a root directory named DMC, containing
the main subdirectory hierarchy named in the form

  <functional>/<N>/<p>/<structure>

where:

  <functional> = O3, LDA, PBE, B3LYP
  <N>          = 6, 12, 24
  <p>          = 150GPa, 250GPa, 350GPa
  <structure>  = c2c-24, cmca-12, cmca-4, p21c-24, pc-48

This tarball contains the following files:

- <functional>/jrt_files/gwfn.data_*

  Gaussian orbital files in CASINO format produced using functional
  <functional> for all <N>, <p> and <structure>.  The generation of
  these files is discussed in the description of the "Main" tarball
  above.

- <functional>/<N>/input_mad
  <functional>/<N>/input_emin
  <functional>/<N>/input_dmc1
  <functional>/<N>/input_dmc4
  <functional>/<N>/parameters.casl

  CASINO input files and empty parameters file for each of the stages
  of the calculation.  "mad" corresponds to the first wave function
  optimization stage where the mean absolute deviation of the local
  energies from the median local energy is minimized within VMC;
  "emin" corresponds to the second wave function optimization stage 
  where the linear least-squares energy minimization method is
  employed within VMC.  "dmc1" and "dmc4" correspond to the DMC
  calculations performed at two different timesteps differing by
  a factor of 4.

- <functional>/<N>/<p>/<structure>/01_mad/out
  <functional>/<N>/<p>/<structure>/01_mad/parameters.casl
  <functional>/<N>/<p>/<structure>/02_emin/out
  <functional>/<N>/<p>/<structure>/02_emin/parameters.casl

  CASINO output file and optimized Jastrow factor parameters from
  each of the two VMC wave function optimization stages.

- <functional>/<N>/<p>/<structure>/03_dmc/dt1/out
  <functional>/<N>/<p>/<structure>/03_dmc/dt1/quickblock.results
  <functional>/<N>/<p>/<structure>/03_dmc/dt4/out
  <functional>/<N>/<p>/<structure>/03_dmc/dt4/quickblock.results

  CASINO output file and output from the "quickblock" CASINO utility
  for each of the systems at the different DMC timesteps.

- <functional>/<N>/<p>/<structure>/03_dmc/dtdmc.dat

  Lists the timestep, energy, and (reblocked) standard error of the
  DMC calculations for the corresponding system.  Note that these
  energies are expressed in Ha/[H2]

- <functional>/<N>/<p>/<structure>/03_dmc/dmc0.dat

  Contains the DMC energy and uncertainty of the corresponding system
  at zero timestep, obtained by linear extrapolation of the data in
  dtdmc.dat.

- O3/6/250GPa/c2c-24/10_dmc_survey/

  This directory contains files from our initial survey of DMC
  timesteps, where we ran DMC calculations at 8 different timesteps
  to determine an appropriate set of timesteps for the main
  calculations.  The contents of this directory are like those of the
  other DMC directories described above.


Software versions
=================
- MOLPRO files are compatible with MOLPRO version 2012.1.
  For information of how to get a copy of MOLPRO visit:
    http://www.molpro.net

- CASINO files are compatible with CASINO version 2.13 and later.
  For information on how to get a copy of CASINO visit:
    http://vallico.net/casinoqmc/

- For information on the DFT-D3 code of Stefan Grimme visit:
    http://www.thch.uni-bonn.de/tc/index.php?section=downloads&subsection=DFT-D3&lang=english