CCL: Yet a Basis Set Question
- From: "Sena Jr, D. M." <dnz:fisica.ufc.br>
- Subject: CCL: Yet a Basis Set Question
- Date: Mon, 18 Jun 2007 22:31:07 -0300
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.