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#1 2020-01-26 00:19:36
- fyzan
- Member
- Registered: 2020-01-25
- Posts: 21
Gaussian 16 alternative for calculating first hyperpolarizability
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
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#2 2020-01-26 10:37:38
Re: Gaussian 16 alternative for calculating first hyperpolarizability
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.
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#3 2020-01-26 11:56:12
- fyzan
- Member
- Registered: 2020-01-25
- Posts: 21
Re: Gaussian 16 alternative for calculating first hyperpolarizability
ok Thank you very much sir
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#4 2024-01-03 14:16:47
- valverde
- Member
- Registered: 2020-04-25
- Posts: 2
Re: Gaussian 16 alternative for calculating first hyperpolarizability
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.
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#5 2024-01-05 04:41:23
Re: Gaussian 16 alternative for calculating first hyperpolarizability
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.
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