[molpro-user] densities not identical

[Glen Jenness]

Actually I was using start,atdens and last night I thought I'd try using
start,h0 and that seemed to have done the trick (it's been going for 12
hours and no problems).


> 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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>
> --
> --------------------------------------------------
> 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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