| 9:28:18 PM PST - Sun, Jan 5th 2020 |
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In the case of Asprin, with rich Thz peaks, it seems also RHF frequency analysis perhaps can be compared with the experimental NIST THZ spectrum, whereas the one using B3lyp mismatches. Toward precise assignment of THz spectra by DFT suggests correction methods to improve the gaps between the theoretically calculatedted and the experimentally obtained.
Since the gaps between the values of the theoretically calculated and the experimentally obtained are obvious with the default GAMESS input setup, according to the above article, all those mentioned here are only for educational usage, and I am not interested in any other molecule's THz quantum chemical calculations.
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