[molpro-user] basis set from EMSL
grant.hill at sheffield.ac.uk
Tue Mar 20 12:28:48 CET 2018
In the line:
c, 1.6, 0.0006920, 0.0053290, 0.0270770, 0.1017180, 0.2747400, 0.4485640, 0.2850740, 0.0152040
it is suggested that 6 primitives are being contracted, but 8 contraction coefficients are supplied. I don’t know if this is causing the error, but it surely needs some attention.
Hope this helps,
> On 20 Mar 2018, at 05:21, behnam nikoobakht <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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