Is there a threshold for printing Wiberg bond indices from xTB calc? #890
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shoubhikraj
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Hi,
I have been using xTB to obtain Wiberg bond indices for different molecules, and I noticed that in the printed
wbo
file, many atom pairs are missing. So for example, if there are N atoms in molecule, the number of pairs (2-combinations) should be N! / (2! * (N-2)!). However, the bond indices inwbo
file are printed only for a small number of atom pairs.Is there a threshold for the bond index below which xTB skips printing? Is there a way to get the full bond index matrix (like printed by NBO program)?
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