[molpro-user] RHF Doesn't converge

Grant Hill grant.hill at sheffield.ac.uk
Mon May 11 11:39:50 BST 2015

> 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,


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