[molpro-user] Using basis sets from turbomole library.

Grant Hill Grant.Hill at glasgow.ac.uk
Mon Jan 27 16:03:31 GMT 2014

On 27 Jan 2014, at 15:42, sasha medvedev <vinsanity305 at mail.ru> wrote:

> So, I add the missing contraction coefficient(=1.0000000000) by myself.
> Am I right?

As there is only one exponent, yes. But receiving an incomplete file would make me a bit wary. Perhaps it would be a good idea to check the basis in the original paper.

> Why are contraction coefficients omitted in turbomole basis set library?

Surely that is a question for the Turbomole developers.

Best regards,


More information about the Molpro-user mailing list