[molpro-user] Excited states with TD-DFT

[Andreas Hesselmann]

Dear Jana,

TDDFT currently is only implemented within the density-fitting
approximation, so you need to specify an auxiliary basis set
in addition (see e.g. the testjob 'tddft_excit.test').

Please consult the manual which describes further current
restrictions of the TDDFT program.

Andreas



Am Mon, 5 Nov 2012 14:30:20 +0100
schrieb Jana Honová <Honova.J at email.cz>:

> 
> Dear Molpro users
> 
> 
> 
> 
> I am trying to do TD-DFT calculation for a few lowest excited state
> of pigment and use this to predict its UV-VIS spectra.
> 
> I tried different variations of input but either it ends up with
> error or calculation is done but without excited states as a result.
> 
> 
> 
> 
> Could you please help me with giving me example of exact input file
> which will calculate excited states by tddft?
> 
> I am not very experienced in Molpro. I have tried to copy this
> sentences from manual into my input file but it didnt work.
> 
> ks,<func>; save,2100.2
> 
> 
> <i><font face='arial'>df-tddft,orb=2100.2,nexcit=10</font></i>
> 
> Here is an example of my input file:
> 
> <font color='#000000'><span style='line-height:
> normal;'></span></font><span style='font-size: 12px; '><font
> face='arial'><font style='' color='#000000'><span style='line-height:
> normal; '></span></font></font></span>
> 
> <span style=''><font style='' face='arial'><font style=''
> color='#000000'><span style='line-height: normal; '>memory,1000,m
> geomtyp=xyz GEOMETRY=pigment.xyz
> basis=6-31g
> </span></font><span style='white-space: normal; '><font
> style=''><span style='line-height: normal; color: rgb(0, 0, 0);
> '>ks,<func>; save,2100.2</span></font></span></font></span>
> 
> <pre style='color: rgb(0, 0, 0); line-height: normal; '><font
> style='' face='arial'>df-tddft,orb=2100.2,nexcit=10</font>
> 
> 
> <pre style='color: rgb(0, 0, 0); line-height: normal; '><i><font
> face='arial'></font></i>
> 
> 
> <span style='color: rgb(0, 0, 0); line-height: normal; '>Thank you in
> advance for any advices.</span>
> 
> <span style='color: rgb(0, 0, 0); line-height: normal; '>Regards,
> Jana</span>
> 
> 
> 



-- 
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Andreas Hesselmann
Lehrstuhl 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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