A reviewer has commented on my paper.
1.Computational details needs complementary information as minimization and integral accuracy,SCF convergence,the minimization follows a standard route or more accuracy.
2.The vibrational frequencies had no imaginary frequencies, author should use the diagram to show it more intuitively.(except IR spectrum)
What QC package are you using? Depending on the package the information for comment 1 may be found in very different files.
I assume you are trying to publish some sort of computational benchmark study, right? Because especially the integral accuracy is rarely requested as a given parameter.
@Jürgen Weippert I have used Gaussian-09 program. Yes I have studied the electronic and vibrational properties of nanocage using DFT.
OK, so if you used default settings, about the integral accuracy see this:
https://hpc.chem.wisc.edu/software/sunbird-software/gaussian/
The SCF convergence criterium you shoul know yourself. Regarding the minimization, he/she probably either wants to know whether you used the eigenvector following or the Berny algorithm (https://gaussian.com/opt/) or alternatively the question could be whether you put any special SCF convergence keywords (https://gaussian.com/scf/). Not all of these parameters are usually requested, but it seems the reviewer considers your system to be somewhat susceptible to influences from these.
Regarding the diagram comment I am also not exactly sure what is demanded there. Did you put in a frequency/wavenumber list or a line graph that displays all the vibrations?
@Jürgen Weippert Jürgen Weippert... I haven't understood. What I need to explain regarding integral accuracy, SCF convergence?
I haven't listed the frequency/wavenumber list or a line graph that displays all the vibrations. Can you show me an example?
An SCF as performed in a DFT calculation has numerical (in)accuracies on everything. Therefore you always set a threshold for everything, e.g. the calculation of the KS matrix elements (aka integrals), the SCF convergence (how much change from iteration to iteration before you consider it finished) and the structure optimization. So somewhere in the software there are limits defined for each of these parameters; if you did not set any of them manually, look up what the default parameters are with the links I posted above and the references therein.
As I said, it is not common that all these are asked for, especially the integral accuracy is rarely changed, but maybe the reviewer considers your system susceptible there.
Regarding the line graph: that's just a graph that contains one line from "0 to 1" for every wavenumber at which a vibration is found. These used to be common when calculations of full spectra were very demanding for the back then less powerful computers. I'm not sure that this is the diagram your reviewer wants, but it would be my best guess that you ended up with an "old school" guy who considers this helpful/necessary.
@Jürgen Weippert ...thank you very much sir for your information. Now I am getting what you are going to explain.
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