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Re^4: How to predict electronic spectra?,

Alex Granovsky


see the following thread for some advises:

Alex Granovsky

On Wed May 5 '10 11:51pm, Alexandr wrote
>>Dear Alex,

>I thank for an explanation rather XMCQDPT. For me it was very important to learn that INPUT file the file for XMCQDPT is in many respects similar INPUT file for MCQDPT. Unfortunately, I cannot use your instructions because I am not able to make INPUT file for MCQDPT. I only am able to spend calculation with use TDDFT. I apply mine INPUT file (attached File 1) which I used for this method.
>Preliminary the molecule geometry has been optimised. In calculated IR a spectrum there are no imaginary frequencies. However the subsequent calculation of frequencies in UV-VIS a spectrum has given much artefact frequencies (attached File 2). Very much I ask you to show to me on an example of mine attached INPUT File 1 as it is necessary to make INPUT file for MCQDPT to correct a situation with artefact frequencies.

>With gratitude,

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