Solvent Effects

[luca.montana]

Dear Daniele,

Is there any possibility to calculate optical absorption spectrum
of solvated electrons in a solvent using yambo ?

Bests
Luca

[Daniele Varsano]

Dear Luca,
if you mean a polarizable continuum model, no, it is not implemented.
What it is possible is to do calculations in a QM/MM framework as here:

http://www.sciencedirect.com/science/ar ... 1X14001261

These calculations relies on QM/MM ground state structures calculated by CPMD code.

Best,
Daniele

[luca.montana]

Dear Daniele,

What i plan to do is similar to what you did in the mentioned paper but what about if you want to calculate
absorption spectrum of solvated electrons which are trapped in an environment (surrounding molecules)?
I don't know how to make the YAMBO program aware of the existence of solvated electrons since they are not bound to a molecule structure.

By the way how can i obtain the interface to CPMD program ?

Best wishes
Luca

[Daniele Varsano]

Dear Luca,
you need to wait a little bit. This is still an experimental feature. Let me do some checks also with cpmd people and hopefully it will be available very soon. It will be announced in the webpage.

Best,
Daniele

[luca.montana]

Dear Daniele,

In the mentioned paper :
"Ground state structures and electronic excitations of biological chromophores at Quantum Monte Carlo/Many Body Green’s Function Theory level "
is/should the coulomb cut-off technique be used for QM-MM / GW+BSE , too ???

Should n't the absorption spectrum in Fig. 5 for RPSB in protein environment be averaged over at least some configurations like indole molecule in water solution ?

Is there any way to obtain TurboRVB QMC package ?

Bests
Luca

[Daniele Varsano]

Dear Luca:

is/should the coulomb cut-off technique be used for QM-MM / GW+BSE , too ???

Yes, it is needed and used. Anyway the interfaces with the COMD package need a patch which is still not GPL, hopefully it will be soon and it will be advertised on the Yambo website.

Should n't the absorption spectrum in Fig. 5 for RPSB in protein environment be averaged over at least some configurations like indole molecule in water solution ?

Yes, conformational fluctuations can affect the spectrum, anyway RPSB lives in the protein pocket and probably such effects are less important than in molecules in solution, see e.g. here.

Is there any way to obtain TurboRVB QMC package ?

I'm not totally aware about the distribution policy of the code. You can have a look here and eventually request to join the project.

Best,
Daniele

[martinspenke]

Dear Daniele,

Is this CPMD interface meanwhile available as you said in the previous post that it will be available very soon?

Bests
Martin

[Daniele Varsano]

Dear Martin,
Unfortunately I did not find the time to fix it properly, hopefully I will do in the next weeks, and I will surely let you know.
Best,
Daniele