CCL: Yet a Basis Set Question



 Sent to CCL by: "Sena Jr, D. M." [dnz .. fisica.ufc.br]
 Dear CCL members,
  I would like to thank Ryan for his suggestion on how to format a
 basis set to a particular software. Although the format I have isn´t
 any of the available at EMSL, I think I could manage to process it by
 comparing to SuperMolecule. After running some tests I intend to add
 it to EMSL.
  Regards,
        Diniz
 ---------- Forwarded message ----------
 I would suggest visiting the PNNL EMSL Basis Set Exchange website:
 http://gnode2.pnl.gov/bse/portal
 Step 1: Pick your favorite basis set from the list.  Use 6-31G(d) as
 an easy example.
 Step 2: Pick any atom.  Use oxygen as an example.  With oxygen
 highlighted in green, move to the next step.
 Step 3: Pick your format.  Let's start with your destination format:
 GAMESS-US.
 Step 4: Hit the Get Basis Set button, which should pop up a new window
 with the 6-31G(d) basis set for oxygen.  (Note: make sure your pop-up
 blocker is turned off).  Copy and paste this into your favorite
 editor.
 Step 5: Pick the format of the basis set that you have ... I don't
 know which program your example came from ...
 Step 6: Hit the Get Basis Set button again.  Now you should see the
 6-31G(d) basis set formatted in the other format.
 Step 7: Number matching.  These are the same basis sets in a different
 format.  Just match up how they change.  You don't even necessarily
 need to know which values are exponents and which are contraction
 coefficients, just develop a 1-to-1 mapping between the two sets of
 numbers.
 Step 8: Apply that 1-to-1 mapping to your basis set of interest.
 Good luck.
 Ryan
 PS - If you were really ambitious, you could add the Z2Pol and Z3Pol
 basis set to the Basis Set Exchange.  Once uploaded, the entire
 community would have access to these basis sets for any of the
 supported programs.