/usr/share/psi/basis/primitives/README is in psi4-data 1:0.3-5.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 | Brief Instructions:
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-, etc.)
as needed. These come directly from EMSL.
[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.
[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.pl to add spherical to the top of the file and show if the basis
is any different from its current form (presently set to two directories up- change as needed).
[5] Look at basisdunningdiffer.txt and transfer into the main basis directory any that have changed.
[6] Delete basis sets here (keep primitives), tar back up and place in main basis directory.
[7] Rerun documentbases.pl to regenerate the psi4bases.html file. Update the latter on the trac page.
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