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Dear Professor Lu,
I have probably found a weird behaviour in MultiWFN. I'm trying to generate NTOs from an ORCA output (after converting .gbw into .molden with orca_2mkl .. -molden), and it works well, however, once I reformat the ORCA output into the "plain text input" as described in the section 3.21.A.3 of the most recent manual (p. 237), the resulting NTOs (in .molden format) are different. What could be the reason of such discrepancy? Do I format the plain text input in a wrong way? An example is attached. Thank you!
nitrochlorobenz.out
nitrochlorobenz.molden.input.zip
nitrochloro_NTO_1-2_from_out.molden.zip
nitrochlorobenz.txt
nitrochloro_NTO_1-2_from_txt.molden.zip
Best regards,
Roman
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