Multiwfn forum

ripes

Member

Registered: 2023-03-07

Posts: 7

NTO analysis after ORCA

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: NTO analysis after ORCA

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

ripes

Member

Registered: 2023-03-07

Posts: 7

Re: NTO analysis after ORCA

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