Bruno Sampaio

4 Questions 3 Answers 0 Followers

Questions related from Bruno Sampaio

Error while trying to calculate NTO orbitals in Gaussian09?

I am trying to calculate the NTOs of a specific td-dft calculation. I am using this input: %oldchk=state9oh.chk %chk=state9.chk %nproc=8 #p m062x/6-31+G(d,p) Geom=AllCheck Guess=(Read)...

27 February 2024 9,936 3 View

How do i calculate the charge transfer between 2 atoms in a molecule using NBO?

I have a coronene molecule functionalized with hydroxyl groups. I want to calculate the charge transfer between the carbon and the OH group, using NBO. But i don't understand how can i do it. I'm...

31 May 2023 9,537 3 View

I am trying to use the programa "VEDA", but it won't show the Vibrations?

I am trying to use VEDA to analyze the contributions of different functional groups to the FTIR Spectrum that i obtained using DFT, previously. I got the CHK file, that i converted to fchk. Then i...

28 May 2021 4,691 0 View

Help with a problem i'm having with my optimization of a Graphene oxide structure?

I am trying to optimizer a graphene structure of 40 carbons and 16 hydrogens. I tried to do a lot of things on the command line, but i always get the following error: "Error termination in...

17 November 2020 9,648 3 View