[molpro-user] densities not identical

[Andreas Hesselmann]

Dear Glen,

yes, that is a known problem. You may fix
it at the moment by just using:
{ks,lhf; start,atdens;...}
or the like. 

Best wishes,
Andreas




On Wednesday 19 November 2008 23:23, Glen Jenness wrote:
> Dear Users,
> In doing some DF-DFT calculations I encounter the following error:
>
>  ? Error
>  ? densities not identical
>  ? The problem occurs in dft_orbitals
>
> This happens on a large system with a moderate sized basis set (I can send
> the input/outputs for those that need them).
>
> Can anyone shed any light on this?
>
> Thanks!
> Glen Jenness
>
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-- 
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Andreas Hesselmann
Institut für Physikalische und Theoretische Chemie
Universität Erlangen
Egerlandstraße 3
91058 Erlangen / Germany
Phone:  +49 9131/85-25021
E-Mail: andreas.hesselmann at chemie.uni-erlangen.de
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