This file describes the contents of the accompanying tarball (eCEPP.tar.gz) associated
with the paper
 "Shape and energy consistent pseudopotentials for correlated electron systems"
 J. R. Trail and R. J. Needs
 The Journal of Chemical Physics 146, 204107 (2017)
 doi: http://dx.doi.org/10.1063/1.4984046


The tarball contains:
* Source code for calculating energy and shape consistent pseudopotentials for
   correlated electron systems (eCEPPs).
* Input files for the evaluation of molecular geometries and dissociation energies
   using coupled-cluster theory with single, double and perturbative triple excitations.
* Input files for the evaluation of molecular geometries and 
   dissociation energies using density functional theory.
* Input files for optimising Gaussian basis sets for use with eCEPPs.
  

Unpacking the tarball provides:

Re: Section II of associated paper
---------------------------------------------------------------------------------
./Source                Directory contains code used to generate eCEPPs.
./Generate_eCEPPs       Directory for generation of eCEPPs using ./eCEPP_gen.
./Store_eCEPPs          Directory containing eCEPPs used in the paper.


Re: Section IIIA & IIIB of associated paper
---------------------------------------------------------------------------------
./Test_eCEPPs_CCSD_std  Directory for evaluation of CCSD(T) energies and geometries
                         with both all-electrons present and using eCEPPs. Uses MOLPRO.


Re: Section IIIC of associated paper
---------------------------------------------------------------------------------
./Generate_eCEPPs_tab   Directory for generation of Kleinman-Bylander representation of eCEPPs.
./Test_eCEPPs_RKS_std   Directory for evaluation of DFT KS energies and geometries
                         with both all-electrons present and using eCEPPs. Uses MOLPRO and restricted spin.
./Test_eCEPPs_UKS_std   Directory for evaluation of DFT KS energies and geometries
                         with both all-electrons present and using eCEPPs. Uses MOLPRO and unrestricted spin.
./Test_eCEPPs_PWKS      Directory for evaluation of DFT KS energies and geometries
                         with eCEPPs. Uses CASTEP.


Re: Section IIID of associated paper
---------------------------------------------------------------------------------
./Generate_basis        Directory for generation of contracted aug-cc-pVnZ-eCEPP Gaussian basis sets
                         sets optimised for use with eCEPPs.
./Test_eCEPPs_CCSD_new  Directory for evaluation of CCSD(T) energies and geometries with 
                         a) eCEPPs        and contracted aug-cc-pVnZ-eCEPP basis sets
                         b) all electrons and contracted aug-cc-pVnZ       basis sets.
                         Uses MOLPRO.
./Store_new_basis       Directory containing optimized basis sets used in the paper.

Information specific to compiling code, running code, and interpreting output files is
available within README files contained in each directory.



Other software used:
============================================================================================
Name and version:               executable name:                For further information see:

MOLPRO version 2012.1           molpro                          https://www.molpro.net/
CASTEP version 8.0*             castep/castep.mpi               http://www.castep.org/
Luksan BFGS optimization        eCEPP_gen                       http://www.cs.cas.cz/luksan/subroutines.html
Quantum Espresso 4.3.1          ld1.x                           http://www.quantum-espresso.org/



* Minor modifications to CASTEP were required to implement multiple projectors for
  pseudopotentials in the <atom>.data & <atom>.awfn format.