I have calculated BOMD study in Gaussian 09 using command BOMD/ADMP. Now, how can I analyze the data coming from Gaussian out file?
You can found more details from this web link about BOMD function,
https://gaussian.com/bomd/
Mr. Guin,
The answer to your question depends on the purpose of your BOMD analysis.
Since, it is a robust theoretical approach, among other methods, which we use routinely, evaluating subtle perturbations of 3D molecular and electronic structures correlating among experimental high resolution mass spectrometric and crystallographic data and quantum chemical methods, you could find some application of BOMD to our work.
Please consider, for example, references [1,2].
[1] Ivanova, B., Spiteller, M. Electrospray ionization mass spectrometric solvate cluster and multiply charged ions: a stochastic dynamic approach to 3D structural analysis. SN Appl. Sci. 2, 731 (2020). https://doi.org/10.1007/s42452-020-2555-0
[2] B. Ivanova, M. Spiteller. The Crystallographic Polymorphism of Pharmaceutics. A Quantum Chemical and Chemometric Treatment, GRIN Verlag Muenchen (2021), pp. 1 - 123; ISBN: 9783346421647.
Since, we provide z-matrixes and ferquency analysis, as supporting information, correlating between theory and experiment, you can reproduce our results and to evaluate how we use BOMD method (which parameters we calculate; at which points of the PES, et cetera) looking at theoretical and experimental data-sets of variables from mass spectrometric and crystallograophic experiments.
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