Multiwfn forum / NTO calculation files

Re: NTO calculation files

dummy@example.com (sobereva) — Tue, 14 Mar 2023 14:49:50 +0000

After performing NTO analysis, there is no HOMO and LUMO concept.

Re: NTO calculation files

dummy@example.com (sonalis) — Tue, 14 Mar 2023 13:41:38 +0000

For some singlet or triplet states (during nto calculations), the homo lumo gap for nto's are showing 0 eV, which is not possible. Also, some nto's which should have been n-pi* transitions, are not showing so. Please help me to figure out where I'm going wrong.

Re: NTO calculation files

dummy@example.com (sobereva) — Sun, 26 Feb 2023 19:27:25 +0000

Essentially .fchk is exactly the same as .fch, only differs by suffix.

Re: NTO calculation files

dummy@example.com (sonalis) — Sun, 26 Feb 2023 17:21:50 +0000

So, .fchk file will also work just like .fch file. Thank you so much Sir for your kind response.

Re: NTO calculation files

dummy@example.com (sobereva) — Sat, 25 Feb 2023 19:53:14 +0000

1 Usually, use %chk=xxx.chk in .gjf to request Gaussian to save .chk file after calculation, then manually use formchk xxx.chk to get xxx.fchk in current folder.

2 .log is exactly the same as .out, different people prefer to use different suffix. For Multiwfn, both .out and .log are valid suffix of Gaussian output file.

NTO calculation files

dummy@example.com (sonalis) — Sat, 25 Feb 2023 13:58:29 +0000

Hello! Greetings!

I want to do NTO calculations for which two files are needed i.e., .fch and .out files. I had queries regarding
1. How to generate .fch file from gaussian? What keyword do we need to add to get the .fch file (like we add 'formcheck' to get .fchk file format)?
2. Can we use .log file instead of .out file? If not, then how to get .out file?

Thank you