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Thank you very much Tian! I have obtained what I wanted to do following your advice, but is there a way to output the results in a txt file? sorry I am new to Multiwfn. Thank you again
Hi,
I am wondering if there is a way in Multiwfn that would allow me to obtain a list of an atomic orbital's contribution to multiple occupied molecular orbitals as a percentage. For example, I have a pz orbital from a metal that is involved in multiple molecular orbitals, and I want to generate a list where it could say a certain % of this Pz orbital is used in HOMO and a certain % of Pz is used in HOMO-4, etc in a single output.
I tried to do orbital composition analysis but it only outputs the composition of that MO with the percentage of all atomic orbitals contributing to that MO, though I could get the info I needed this way, but there are potentially hundreds of these analyses I need to perform which would take a long time. Just wondering if there is a function that would save time.
Thank you!
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