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

Vera Cathrine vera.cathrine at yahoo.com
Fri Feb 10 12:24:15 GMT 2012

Dear All,

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,


 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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