[ase-users] How to use the thermochemistry module on the transitional state converged by Climbing NEB method?

[Peterson, Andrew]

Wanglai,

Thanks for your message. The thermochemistry module is really meant as as
convenience so that you don't have to perform the statistical mechanics
calculations by hand, if you know that you are in a well-defined limiting
case, such as an ideal gas or a harmonic adsorbate. It sounds like you may
have something more liquid-like, which doesn't fit into any of these
limits. In the case of liquids, the free energy can't be assessed simply
from a vibrational analysis.

Andy Peterson

On Wed, Feb 7, 2018 at 11:04 AM, 岑望来 via ase-users <
ase-users at listserv.fysik.dtu.dk> wrote:

> Dear guys,
>
> I tried to calculate the free energy profile of a reaction pathway based
> on a climbing neb results. The system contains several H2O molecules and a
> CO2 molecule. There are no surface, no adsorption. Just a free cluster.
>
> The Harmonic limit module requires the number of vib_energies equal to the
> degree of freedom and no imaginary energy (or frequency). However, it
> should be a single imaginary frequency of the transitional state.
>
> It is still possible to use the thermochemistry in ASE and whether the
> IdealGasThermo or HarmonicThermo class will work?
>
> Thanks for any possible help.
>
> Wanglai
>
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-- 
Andrew Peterson
Assistant Professor
Brown University School of Engineering
Barus & Holley 247
184 Hope Street
Providence, RI 02912
(401) 863-2153
http://brown.edu/go/catalyst
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