[molpro-user] basis set from EMSL

Peterson, Kirk kipeters at wsu.edu
Tue Mar 20 14:53:07 CET 2018

Dear Behnam,

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

should be

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 ?

Best regards,
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Molpro-user at molpro.net<mailto:Molpro-user at molpro.net>

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