[molpro-user] Excited states with TD-DFT

[Jana Honová]

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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