Setting number of MOs upon restart

[Matt W]

Hi Christopher,

to my knowledge there is no way of changing multiplicity etc. from a 
restart file if you are using OT. This could be improved, but at the moment 
the number of occupied orbitals in each spin channel have to match exactly 
what is in the wavefunction file. 

Matt

On Monday, July 20, 2015 at 4:55:04 AM UTC+1, Christopher O'Brien wrote:
>
> I am attempting to restart a MD run using the wave function restart file. 
> I can't figure out how to determine the number of MOs needed by the restart 
> file nor how to allocate them. I am using the UKS setting with the option 
> to change multiplicity (since I am modeling a reaction) and the OT scheme. 
> Is it possible to allocate extra MOs in the OT scheme at all?
>
> The error received right upon restart is:
>
> *****************************************************************************
>
> *** 21:33:55 ERRORL2 in qs_mo_types:read_mos_restart_low processor 0 :: 
> *** 
>
> *** err=-300 Number of occupied MOs on restart unit larger than allocated 
> *** 
>
> *** MOs. qs_mo_types.F line 1735 *** 
>
>
> *****************************************************************************
>
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