[CPMD-list] Molecular orbitals in excited states

[Juerg Hutter]

Hi

in a linear response TDDFT calculation you cannot get
excited state orbitals. What you can get are response
orbitals, response densities, or so called relaxed
densities.

The RHOOUT keyword will print the response density and
the PROPERTY option within TDDFT also gets you the
relaxed densities. See the manual and original
literature for more information.

regards

Juerg Hutter

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Thu, 16 Nov 2006, ukasz Walewski wrote:

> Hi,
>
> It seems that my email sent on Tuesday 2006-11-14 00:45 got stuck somwhere so 
> I'm resending it. I asked if its possible to get molecular orbitals 
> (preferably in *.cube format) for the system in excited state.
>
> Thank you,
> Lukasz
>
> Resent mail:
>
> Hi,
>
> I use the following (example) input to get molecular orbitals from the
> ground state geometry optimization:
>
> &CPMD
> PROPERTIES
> RESTART WAVEFUNCTION COORDINATES
> WANNIER WFNOUT ALL
> &END
>
> &PROP
> LOCALIZE
> CUBEFILE ORBITALS HALFMESH
> 4
> 1 2 3 4
> &END
>
> Is it possible to extract molecular orbitals from excited state
> calculations ? Is it TDDFT module that does the job or does it require
> some smart restart scenario ?
>
> Kind regards,
> Lukasz
>
>
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