[molpro-user] RHF Doesn't converge
Aulia Sukma Hutama
hutamaaulia at gmail.com
Mon May 11 12:23:48 BST 2015
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:
Am I correct?
On Mon, May 11, 2015 at 6:39 PM, Grant Hill <grant.hill at sheffield.ac.uk>
> > On 11 May 2015, at 11:25, Aulia Sukma Hutama <hutamaaulia at gmail.com>
> > 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,
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