[molpro-user] RHF Doesn't converge

Grant Hill grant.hill at sheffield.ac.uk
Mon May 11 13:03:42 BST 2015

> On 11 May 2015, at 12:23, Aulia Sukma Hutama <hutamaaulia at gmail.com> wrote:
> So, just want to make clear, in order to construct an active space with a single active orbital, and use that reference for CCSD(T), I specify:
> {rhf;wf,165,1,1}
> {multi;occ,47,36;closed,46,36;wf}
> rccsdt
> ---
> Am I correct?

I would switch the HF and multi around, the HF should converge very quickly assuming the multi ‘works'. You also need to complete the wf card for multi.

Best wishes,


P.S. As you are using a relatively small basis set you might wish to investigate using the UCCSD(T*)-F12a capability of Molpro.

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