General Introduction:

This directory contains common subsets of basis functions (e.g.,
sets of diffuse functions, sets of core-valence functions) that can be
combined with the "main" part of the basis set (e.g., cc-pVDZ) to form
the various final basis set files (e.g., aug-cc-pCVDZ) that reside
in the directory above this one.  Various scripts in this directory
form those final basis set files.  The helper script diff_gbs.py script can
compare whether two basis set files contain identical information or not
(listing any elements for which they differ).

Full (and definitive) information about everything is in the extensive NOTES 
file

File naming scheme:

   - basis-cc-pVXZ: contains the "main" cc-pVXZ basis, without diffuse or
       core-valence functions

   - corevalence-cc-pcvxz: contains the tight, core-correlating functions
       that are added to the "main" basis in basis-cc-pvxz to form
       the cc-pcvxz basis sets

   - tight-cc-pwcvxz: contains the tight, core-correlating functions
       that are added to the "main" basis set in basis-cc-pwcvxz to
       form the cc-pwcvxz basis sets; same idea as corevalence-cc-pcvxz,
       only named differently for cc-pwcvxz for historical reasons (this
       is how the subsets are named on EMSL)

   - partial-cc-p(w)cvxz: for cases where the core-valence basis sets
       are *not* additive as basis-cc-pvxz + (tight/corevalence)-cc-p(w)cvxz,
       this contains the basis set *including* the tight, core-correlating
       functions.  This is not the usual case and thus contains only 
       a "partial" set of elements from the periodic table where the basis
       is not additive.  

   - diffuse-XXXX: contains diffuse functions that are added to the 
       main basis set or core-valence basis set to create augmented
       basis sets like aug-cc-pvdz or aug-cc-pwcvtz

   - hold-XXXX: contains hand-edited sets of functions that are used
       as intermediate files, often with a subset of functions from
       one of the other files (e.g., sets of truncated diffuse functions,
       like the diffuse functions in jun-cc-pVDZ); these are edited by
       hand because we do not yet have scripts to delete primitives
       from the original files downloaded from EMSL, etc.

   - molpro-XXXX: these are files originating from the MOLPRO package,
       rather than EMSL 

Brief Instructions for Updating Files:

Automation is really only for the Dunning basis sets. For others, use emsl_manipulate.pl directly.

[1]   Update any of the primitives (basis-, corevalence-, tight-, diffuse-, hold-, molpro-,
      partial-, etc.) as needed. These come directly from EMSL. Make sure element symbol starts
      in first column.

[2]   Make the necessary hand edits to hold- files. Detailed instructions for first generation are 
      found in NOTES. Changes should only be necessary if their dependent basis sets from EMSL changed.
      Note that changes to diffuse-* files will generally need to be propagated
      by hand into hold-diffuse-* files.

[3]   Run make_dunning.pl to generate the basis sets proper. dual adzp will be carried along but
      these need to be edited by hand to actually make changes.

[4]   Run `dunning_prepend_and_checknew.py` to add spherical to the top of the file and show if the basis
      is any different from its current form (presently set to one directories up- change as needed).
      Blue is new, yellow is changed, red is deleted.

      Can run diff_gbs.py directly on one (`./diff_gbs.py probe.gbs`) or two files (`./diff_gbs.py probe.gbs ref.gbs`)

[5]   Look at basisdunningfiles.txt and transfer into the main basis directory any that have changed.

[6]   Delete basis sets here (keep primitives) via `./clean.sh`.


