- Original --
From: "thorgalg";
Date: Sat, Oct 19, 2019 11:25 PM
To: "Quantum ESPRESSO users Forum";
Subject: Re: [QE-users] zero-point energy (ZPE) correction
Dear All,
thank you for the help. I tried to find an example how to calculate the
vibrational modes of
atory
From: users on behalf of thorgalg
Reply-To: Quantum ESPRESSO users Forum
Date: Friday, October 18, 2019 at 7:03 AM
To: "users@lists.quantum-espresso.org"
Subject: [QE-users] zero-point energy (ZPE) correction
Dear All
I'm going to simulate a catalytic process includ
From: users on behalf of thorgalg
Reply-To: Quantum ESPRESSO users Forum
Date: Friday, October 18, 2019 at 7:03 AM
To: "users@lists.quantum-espresso.org"
Subject: [QE-users] zero-point energy (ZPE) correction
Dear All
I'm going to simulate a catalytic process including t
Dear All
I'm going to simulate a catalytic process including transition state
calculations.
Furthermore, I want to calculate the zero-point energy (ZPE) correction to get
the
Gibbs free energy. Therefore, I would like to ask you how to calculate
vibrational
modes only for the adsorbate usin
