ic species in a vacuum with QE?
With kind regards,
Laurens Siemons
PhD, UAntwerp (Belgium)
--
*Van:* users namens Nattino
Francesco
*Verzonden:* zaterdag 16 maart 2019 9:02
*Aan:* Quantum Espresso users Forum
*Onderwerp:* Re: [QE-users] Negatively charged isolated mole
s in a vacuum with QE?
>
> With kind regards,
> Laurens Siemons
> PhD, UAntwerp (Belgium)
> --
> *Van:* users namens Nattino
> Francesco
> *Verzonden:* zaterdag 16 maart 2019 9:02
> *Aan:* Quantum Espresso users Forum
> *Onderwerp:* Re: [QE-users] N
calculations on ionic species in a
vacuum with QE?
With kind regards,
Laurens Siemons
PhD, UAntwerp (Belgium)
Van: users namens Nattino Francesco
Verzonden: zaterdag 16 maart 2019 9:02
Aan: Quantum Espresso users Forum
Onderwerp: Re: [QE-users] Negatively charged
Dear Ernane,
As Giuseppe already pointed out, many anionic species are actually unbound
with standard density functionals. The continuum solvation model helps to
achieve convergence because the dielectric embedding stabilizes the localized
electronic configuration.
A way to circumvent the
Dear Ernane,
Have you thought of using a more sophisticated method (like GW) on [CO3]-
to calculate its EA? This would give you the energy of [CO3]2- in vacuum.
Best,
Michal Krompiec
University of Southampton & Merck KGaA
On Fri, 15 Mar 2019 at 18:22, Ernane de Freitas Martins
wrote:
> Dear
Dear Giuseppe,
I really appreciate your answer. Thank you very much for using your time to
answer my question.
I'll think on your suggestion about trying hybrid functionals. The point is
that I need to estimate the solvation energy for carbonate ion using the
environ module, then I'll need to
Dear Ernane
Your question contains part of the answer! Carbonate ion (CO3 2-) is
not stable outside water, and calculations of its properties in gas
phase are likely not so meaningful, but in the case of model
thermodynamics cycles (e.g. Born-Haber). The excess negative charge is
unbound
Hello,
I'm experiencing a problem to run a negatively charge molecule in quantum
espresso. The system is CO32-.
I try both vacuum and solvated (environ) calculations. The solvated one
works fine.
The problem is the calculation in vacuum. It never give the first ionic
step because the SCF
