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标题: Pysoc+Gaussian09 question [打印本页]

作者
Author: joaojp 时间: 2022-6-19 22:01
标题: Pysoc+Gaussian09 question
bom Dia como você está?

Você pode me ajudar com minhas dúvidas sobre pysco+gaussian09?

Eu estou recebendo o seguinte erro:

-------------------------------------------------- -------------------------
  ***Cálculo da órbita de rotação***

  Geometria Angstrom
  MO restrito
  Coeficiente de MO esférico
  Cálculo SOC de elétron único usando Z_eff
  Componente do momento dipolar

  Excedeu o número de conchas.
  No parametro.h adicione PARAMETER MXSH e
  recompilar
-------------------------------------------------- -----------------------

Como posso resolver este problema?

作者
Author: hebrewsnabla 时间: 2022-6-19 22:41
本帖最后由 hebrewsnabla 于 2022-6-19 22:47 编辑

You can post your question in English. No Portuguese, please.
Poste sua pergunta em inglês, por favor.

作者
Author: joaojp 时间: 2022-6-20 21:11
Good morning

Can you help me with my doubts about pysco+gaussian09?

I'm getting the following error:

-------------------------------------------------- -------------------------
***Calculation of the rotation orbit***

Angstrom geometry
restricted MO
Spherical MO coefficient
Single electron SOC calculation using Z_eff
Component of the dipole moment

Exceeded the number of shells.
In parameter.h add PARAMETER MXSH and
recompile
-------------------------------------------------- -----------------------

How can I solve this problem?

作者
Author: wzkchem5 时间: 2022-6-20 22:10

joaojp 发表于 2022-6-20 14:11
Good morning

Can you help me with my doubts about pysco+gaussian09?

Do exactly as what the error message told you.
Search for "PARAMETER MXSH" in the file parameter.h. You'll find a number either after that line or at the end of that line. Increase that number, save the file, and compile the program again.

作者
Author: joaojp 时间: 2022-6-21 08:15
Even changing the parameter the error there continues. I'm increasing the parameter up to 10000 times more and it still doesn't end well. Would you help me?

作者
Author: wzkchem5 时间: 2022-6-21 15:18

joaojp 发表于 2022-6-21 01:15
Even changing the parameter the error there continues. I'm increasing the parameter up to 10000 time ...

Could you please post your modified parameter.h file?

作者
Author: joaojp 时间: 2022-6-21 19:04
Is attached.

I modified the MXSH parameter values to much higher values and even then the program doesn't work well

作者
Author: wzkchem5 时间: 2022-6-21 21:19

joaojp 发表于 2022-6-21 12:04
Is attached.

I modified the MXSH parameter values to much higher values and even then the program ...

After you modified parameter.h, did the program print exactly the same error message as you posted before? Or did it output a different error message?

作者
Author: joaojp 时间: 2022-6-21 22:48
It generates the same error message,

作者
Author: sobereva 时间: 2022-6-22 04:03

joaojp 发表于 2022-6-21 22:48
It generates the same error message,

If you can make sure that you have correctly modified the file, and you have indeed recompiled the molsoc code, I suggest you either contact author of PySOC, or simply change to use ORCA to calculate SOC instead, see http://sobereva.com/462. ORCA is faster and much easier to use than Gaussian+PySOC for this purpose.

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