ORCA Vibrational Frequencies Calculation of Water with ChemCraft Visualisation
ฝัง
- 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...