[molpro-user] ?Error: RHF not converged. This error exit can be avoided using the IGNORE_ERROR option on the ORBITAL directive

Grant Hill Grant.Hill at glasgow.ac.uk
Mon Feb 13 16:42:38 GMT 2012

Dear Vera,

Can you provide a more complete output file (at least including all of the RHF calculation)? It is not possible to see what might be going wrong from what you provided.

Best regards,


On 13 Feb 2012, at 15:57, Vera Cathrine wrote:

> Dear All,
> I am sorry to send this email again and thank you very much for your kind Emails. As you see in attached out file after nice workaround proposed by Gerald  to define the Cartesian basis set for metal I am still having RHF convergence problem in this calculation.
> I would appreciate if anybody could help me to solve this error.
> Many thanks,
> Vera
> From: Gerald Knizia <knizia at theochem.uni-stuttgart.de>
> To: Vera Cathrine <vera.cathrine at yahoo.com> 
> Sent: Monday, February 6, 2012 2:49 PM
> Subject: Re: [molpro-user] basis set definition
> On Mon, 2012-02-06 at 02:13 -0800, Vera Cathrine wrote:
> > I want to do a spin unrestricted CCSD(T) on an organomettalic complex.
> > [..]
> > cartesian
> I'm sorry, there seems to be some problem with the initial guess in your
> example, which is related to the "cartesian" specification. The job
> (with the changed basis syntax) works fine if the "cartesian" is
> removed, but if it is in there, the HF diverges. I attached a modified
> input which shows a workaround for that until this bug is fixed. (the
> workaround first calculates HF in the spherical basis and then projects
> the spherical solution as initial guess for the cartesian basis).
> Also, you might want to increase the amount of memory for CCSD(T). The T
> needs lots of memory.
> -- 
> Gerald Knizia
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Dr. J. Grant Hill
Lecturer in Physical Chemistry
School of Chemistry, University of Glasgow
Glasgow G12 8QQ, UK

t: +44 (0)141 330 4416
e: grant.hill at glasgow.ac.uk

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