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

[岑望来]

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 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20180208/296df2fa/attachment.html>