[molpro-user] RHF Doesn't converge

[Aulia Sukma Hutama]

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?

Best regards,

Aulia


On Mon, May 11, 2015 at 6:39 PM, Grant Hill <grant.hill at sheffield.ac.uk>
wrote:

>
> > On 11 May 2015, at 11:25, Aulia Sukma Hutama <hutamaaulia at gmail.com>
> wrote:
> >
> > Probably what I need is a single CSF. What do you think?
>
> Almost certainly. This means you should construct an active space with a
> single active orbital.
>
> > I performed calculation with same structure and basis set using
> Gaussian, it identifies the state as A', so I use same state as input for
> molpro. Can it be different? Your help is much appreciated.
>
> I don’t know any of the workings of Gaussian, or the system you are
> looking at, so can’t really comment. I was simply trying to ensure that
> you’d thought about the wf symmetry.
>
> Best wishes,
>
> Grant
>
>
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