ORCA Vibrational Frequencies Calculation of Water with ChemCraft Visualisation

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  • เผยแพร่เมื่อ 14 พ.ย. 2024
  • In this tutorial the how to perform vibrational frequency calculations with ORCA 5.0 and compare how methods and basis sets can have a large difference in frequency accuracy in a Windows 11 Pro environment.
    Vibrational frequencies are written using input file lines from ORCA Input Library and visualised using ChemCraft.
    ORCA: orcaforum.kofo...
    ORCA Input Library: sites.google.c...
    ChemCraft: chemcraftprog.c...

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