Multiwfn forum / NTO analysis after ORCA

Re: NTO analysis after ORCA

dummy@example.com (ripes) — Mon, 18 Dec 2023 12:16:46 +0000

And then the .out file.... thank you!

Re: NTO analysis after ORCA

dummy@example.com (sobereva) — Mon, 18 Dec 2023 11:56:46 +0000

Hello,

You should load .molden.input file converted by orca_2mkl when Multiwfn boots up. This file provides essentially the same information as .fch file in the NTO analysis example in Section 4.18.6 of Multiwfn manual.

Best,

Tian

NTO analysis after ORCA

dummy@example.com (ripes) — Mon, 18 Dec 2023 11:15:43 +0000

Hi all,

I am running TDA-DFT calculations with ORCA. I wish to calculate NTO thereafter
(option 18 -> 6) but whatever file I load (out, cis, gbw, mkl generated from gbw) I always the the error:

Error: The input file does not contain basis function information!

Any hint?

Thanks

Rino Pescitelli