UT theoretical chemistry code forum

Thank you for the clarification. I now understand that this is not a problem as long as the TS itself satisfies the criteria of a first-order saddle point.

Thank you for your response! Can I confidently report the TS obtained via CI-NEB with an imaginary frequency of ~300 cm⁻¹ as the TS, even though preceding images show higher imaginary frequencies (~800-1100 cm⁻¹)? Would an IRC calculation be necessary to further confirm the TS, or is this setup ...

I obtained the transition state (TS) using the CI-NEB method with 5 intermediate images. The image corresponding to the TS has an imaginary frequency of ~350-400 cm⁻¹ and the highest energy along the pathway. However, when I interpolated more images between the converged 5 images along the reaction ...

In a follow up to the above question, what should we do when we get two imaginary frequencies in the transition state obtained using CI-NEB? For example, I looked into the CO+O -> CO2 step on 3X3 Pt(111) with sufficient vacuum slab. The initial and final states are optimized and the CI-NEB ...

From OSZICAR after first step:
T = 1400K and Ek = 0.5429 eV

From VDATCAR after first step:
KINETIC ENERGY (eV): 0.420320920660327
TEMP EFF (K): 1625.874061504934843

Could you kindly provide insight on whether the differences observed in the VDATCAR values are within acceptable limits, considering ...

nidhit wrote:
> I have used the xdat2vdat.pl script from the link provided by you. Still, I
> am encountering differences between the kinetic energy values in the OUTCAR
> and VDATCAR files. The SMASS value is zero. Can you give any insights as to
> how the calculation of temperature and kinetic ...

I checked the code and found that the POMASS value from OUTCAR has been used for the mass of the respective atoms (which is the molar mass). In the line 93 of the script, these mass values have been stored without converting them into kg/atom. Is that the issue for the different kinetic energies and ...

I have used the xdat2vdat.pl script from the link provided by you. Still, I am encountering differences between the kinetic energy values in the OUTCAR and VDATCAR files. The SMASS value is zero. Can you give any insights as to how the calculation of temperature and kinetic energies in OSZICAR ...

I'm curious about the effectiveness of two methods, CI-NEB and Dimer, in finding transition states. (i) Which one of the two is better? (ii) What criteria can be used to determine the accuracy of the transition state obtained through CI-NEB?