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second derivatives of the molecular total energies are important in characterizing stationary points on energy hypersurfaces, as well as in performing harmonic vibrational analysis
stresses
gen.
вторые производные молекулярной полной энергии важны для охарактеризации стационарных точек на гиперповерхностях потенциальной энергии, а также для осуществления гармонического колебательного анализа
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