[molpro-user] basis set from EMSL
kipeters at wsu.edu
Tue Mar 20 14:53:07 CET 2018
in your 3rd contraction for your d-type function for O atom, you have a period instead of a comma, i.e.,:
c, 3.3. 1
c, 3.3, 1
On Mar 20, 2018, at 12:21 AM, behnam nikoobakht <bnikoobakht at yahoo.com<mailto:bnikoobakht at yahoo.com>> wrote:
Dear molpro user,
I want to use basis sets that generated by using EMSL website. I set up a HF calculation for a molecule.
I attached my output file. As you can see, there is a problem with my basis set. Does anyone know what is the problem ?
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