Extra relaxed calculations.

[Addiw7]

Hi,

I've got following question. I did calculations of excited state properties, but I got only unrelaxed properties. I know how to make turbomole to calculate relaxed properties using define module, but I do not want to repeat all the calculations. What should I do, to get relaxed properties (like dipole moment) when I already have unrelaxed ones?

[Arnim]

Hello,

define can not do this calculation. You have to restart the ricc2 module, but you don't have to do it from scratch.  You cab use the restart.cc and the connected CC* files to save time.

You just would have to change the entry in $ricc2 from something like this:
exprop  states=all unrelaxed  operators=overlap,diplen,dipvel,angmom,qudlen
to something like this:
exprop  states=all relaxed  operators=overlap,diplen,dipvel,angmom,qudlen

Cheers,
Arnim

[Addiw7]

I know that define cannot calculate this, you misunderstood me . I meant to say that I know ho to make control file, so it calculates relaxed properties. So, all I need to do is to replace 'unrelaxed' with 'relaxed' and simply run ricc2 calculations, but I shouldn't remove restart.cc file?

[Arnim]

If you have the restart.cc file, it will help you to save time. Some iteration will in that case not been done, but the values from restart.cc can be taken. So, you shouldn't remove it.