[molpro-user] Cannot find default basis AVTZ for atom He for CCSD(T)-F12 calculation
Grant.Hill at glasgow.ac.uk
Thu Jun 6 10:06:55 BST 2013
I would try def2-qzvpp/jkfit for df_basis_exch.
I would also think carefully about (T) for such a system.
On 6 Jun 2013, at 09:46, zhenglimin <zhenglimin at wipm.ac.cn> wrote:
> Dear molpro users,
> I am trying to perform CCSD(T)-F12 calculation for He atom with avtz basis set. However, there is an error in out file. The error is as follows:
> "Cannot find default basis AVTZ for atom He
> Please specify a default basis or define basis sets for all atoms!"
> My input file is as follows:
> *** He
> What should i do to avoid this error?
> Advance thanks for your help!
> Best wishes!
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