Saving AdNDP Results to a Text File

b322qr · 2024-05-02 18:27:45

In the AdNDP analysis module, is it possible to take the composition of candidate orbitals and export them to a text file for further analysis of data?

For example, I start with an NBO.log file, go to the AdNDP module, and perform an exhaustive search for 1c and 2c orbitals. I pick out the first 3 candidate orbitals for the 2c orbitals and then evaluate them using option 15 "Evaluate and output composition of AdNDP orbitals". From there, the contribution from each atom and shell can be found. This is the information that I would like to save in a text file. I have a repetitive task where I obtain and pick out the atom contribution and shell contribution data manually and put it into a spreadsheet. I would like to make code to do this automatically, but I know of no way to output this data in a text file.

sobereva · 2024-05-02 19:02:23

You can directly copy the information from Multiwfn window to a text file, see Section 5.4 of Multiwfn manual

b322qr · 2024-05-03 19:34:54

Thank you, professor Lu. I am curious if there is a way to write this in a bash script for Linux operating system. I would like to automate this process.

sobereva · 2024-05-04 05:04:13

See Section 5.2 of Multiwfn manual. You can direct all output of Multiwfn to a text file, and then use "grep" or "awk" tool in Linux to extract the information you need from it.

b322qr · 2024-05-06 14:37:58

Thank you! This solves my issue.

Multiwfn forum

#12024-05-02 18:27:45

Saving AdNDP Results to a Text File

#22024-05-02 19:02:23

Re: Saving AdNDP Results to a Text File

#32024-05-03 19:34:54

Re: Saving AdNDP Results to a Text File

#42024-05-04 05:04:13

Re: Saving AdNDP Results to a Text File

#52024-05-06 14:37:58

Re: Saving AdNDP Results to a Text File

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