Author Topic: Fluorescence figure and $exopt add  (Read 6538 times)

wuhen

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Fluorescence figure and $exopt add
« on: August 22, 2009, 09:41:51 AM »
hello
 I have optimized  a molecular with fluoresence property,now, I want to get its fluoresence figure, where can I get the data?
 Also, when want to  optimize the absorpation maxium state in ground state,such as s3 state,  $exopt  will be used ,where will it be added to control file?  If  no this $exopt , which state may be fault?

   many thanks
                                                                                          wuhen

Arnim

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Re: Fluorescence figure and $exopt add
« Reply #1 on: August 31, 2009, 02:52:16 PM »
Hello,

the values for oscillator and rotatory strength can be collected
quite conveniently, if you add
$spectrum ev
$cdspectrum ev
to the control file. The results are written to files.
 
If $exopt is not given, the value in $soes is taken.

Cheers,
Arnim

wuhen

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Re: Fluorescence figure and $exopt add
« Reply #2 on: September 11, 2009, 03:28:14 PM »
Thanks much for you answer