Multiwfn forum / Gaussian 16 alternative for calculating first hyperpolarizability

Re: Gaussian 16 alternative for calculating first hyperpolarizability

dummy@example.com (sobereva) — Fri, 05 Jan 2024 04:41:23 +0000

valverde wrote:

https://i.postimg.cc/8FN33V0g/Captura-de-tela-2024-01-03-111035.png
I am having a problem because an error occurs when I try to open the file dimadi.xyz. If I remove the .xyz extension, it opens, but then I am unable to generate the graph on page 901 of your PDF.

I think your .xyz has an incorrect format
There are some standard .xyz files in "examples" folder of Multiwfn package, you can compare with them.

Re: Gaussian 16 alternative for calculating first hyperpolarizability

dummy@example.com (valverde) — Wed, 03 Jan 2024 14:16:47 +0000

I am having a problem because an error occurs when I try to open the file dimadi.xyz. If I remove the .xyz extension, it opens, but then I am unable to generate the graph on page 901 of your PDF.

Re: Gaussian 16 alternative for calculating first hyperpolarizability

dummy@example.com (fyzan) — Sun, 26 Jan 2020 11:56:12 +0000

ok Thank you very much sir

Re: Gaussian 16 alternative for calculating first hyperpolarizability

dummy@example.com (sobereva) — Sun, 26 Jan 2020 10:37:38 +0000

I don't have much experience in Quantum Espresso, but it seems that this code is able to perform this kind of calculation. You can search "Quantum Espresso polarizability" in Google.

Gaussian 16 alternative for calculating first hyperpolarizability

dummy@example.com (fyzan) — Sun, 26 Jan 2020 00:19:36 +0000

Dear Professor Tian LU,

I want to know are there any other code (preferably periodic DFT code like CASTEP, Quantum espresso etc) that can calculate polarizability and first hyperpolarizability like gaussian 16?

Thanks