I loved this quick overview of computational. The fact it was taught in a cool southern accent was a cherry on top. I'll be passing along your BO approximation story too.
When I performed the optimization of the minimum four convergence criteria are met and then I carried out a calculation of frequencies which were all real, but to review the criteria for convergence of frequencies two criteria not met: Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.014118 0.001800 NO RMS Displacement 0.002399 0.001200 NO in addition, the output file 09 does not set a gaussian error during calculation. What do I have to do to fix the convergence criteria of the frequencies?
This suggests your molecule has some very low frequency vib modes. If they are not imag in the freq calc, then you are fine. The max displacement and rms displacement are large because of the flat potential energy surface around the low freq vib mode. I wouldn't worry about it if the freq calc showed all real freqs.
Dear Prof., hi. You are working nicely and enthusiastically. Make a video explaining how to choose the appropriate hybrid functional & basis set for specific transition metals for inorganic clusters like [XM12O40]n-, Polyoxometalates (POMs) are clusters of units of oxoanions of transition metals, such as Mo, W, V and Nb.
During my research project which theoretical study of reactins cycloaddition 1-3 dipole nitrone with alkenes in applying DFT b3LYP 6-31g (d) I found in the solvent acetonitrile the opposite results to the results tested at the level of stability of the products
I loved this quick overview of computational. The fact it was taught in a cool southern accent was a cherry on top. I'll be passing along your BO approximation story too.
I did not know I had an accent. lol
When I performed the optimization of the minimum four convergence criteria are met and then I carried out a calculation of frequencies which were all real, but to review the criteria for convergence of frequencies two criteria not met:
Item Value Threshold Converged?
Maximum Force 0.000022 0.000450 YES
RMS Force 0.000006 0.000300 YES
Maximum Displacement 0.014118 0.001800 NO
RMS Displacement 0.002399 0.001200 NO
in addition, the output file 09 does not set a gaussian error during calculation.
What do I have to do to fix the convergence criteria of the frequencies?
This suggests your molecule has some very low frequency vib modes. If they are not imag in the freq calc, then you are fine. The max displacement and rms displacement are large because of the flat potential energy surface around the low freq vib mode. I wouldn't worry about it if the freq calc showed all real freqs.
@@dw-pchem OK, thanks
Dear Prof., hi. You are working nicely and enthusiastically. Make a video explaining how to choose the appropriate hybrid functional & basis set for specific transition metals for inorganic clusters like [XM12O40]n-, Polyoxometalates (POMs) are clusters of units of oxoanions of transition metals, such as Mo, W, V and Nb.
During my research project which theoretical study of reactins cycloaddition 1-3 dipole nitrone with alkenes in applying DFT b3LYP 6-31g (d) I found in the solvent acetonitrile the opposite results to the results tested at the level of stability of the products
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