Re: frequencies

[Javier Hernández Rojas]

Dear all,

I have tried to calculate the harmonic frequencies with DFT

and I have obtained the following error message:

HESSIAN: the one electron contributions are done in       8.9s

 utilmirr: gaduplicate failed                    0
------------------------------------------------------------------------
------------------------------------------------------------------------
 current input line :
    0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------

I attach the input/output file. Any help would be very appreciated. 

Thanks in advance.

Best regards,

Javier

On Fri, 14 Nov 2025 at 12:34, Javier Hernández Rojas <jhr...@ull.edu.es> wrote:

Dear all,

I have tried to calculate the harmonic frequencies with DFT

and I have obtained the following error message:

HESSIAN: the one electron contributions are done in       8.9s

 utilmirr: gaduplicate failed                    0
------------------------------------------------------------------------
------------------------------------------------------------------------
 current input line :
    0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------

I attach the input/output file. Any help would be very appreciated. 

Thanks in advance.

Best regards,

Javier

--

Javier Hernández Rojas

Catedrático de Universidad

Física Atómica, Molecular y Nuclear

Departamento de Física e IUdEA.

Facultad de Ciencias.

38200, La Laguna, Tenerife.

Spain, Tlf +34 922318255

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Javier Hernández Rojas

Catedrático de Universidad

Física Atómica, Molecular y Nuclear

Departamento de Física e IUdEA.

Facultad de Ciencias.

38200, La Laguna, Tenerife.

Spain, Tlf +34 922318255

*************************************************************************

Este mensaje puede contener  información confidencial o legalmente protegida. El acceso a su contenido por personas distintas a las destinatarias no está autorizado. Por otro lado, el tratamiento desautorizado de datos de carácter personal puede suponer una infracción de la normativa vigente en Protección de Datos. 

Si usted ha recibido este mensaje por error, le informamos que la utilización, divulgación o reproducción de su contenido sin autorización está prohibida en virtud de la legislación vigente. En tal caso deberá comunicarlo al remitente y proceder de manera inmediata a su destrucción, así como la de cualquier documento adjunto al mismo.

This message may contain confidential or legally protected information. Access to its content by persons other than the recipients is not authorized. On the other hand, the unauthorized treatment of personal data may imply an infraction of the current regulations on Data Protection.

If you have received this message in error, we inform you that the use, disclosure or reproduction of its content without authorization is prohibited under current legislation. In this case, you must notify the sender and proceed immediately to its destruction, as well as any document attached to it.

[Edoardo Aprà]

Please add the following line just before the task line

set dft:xcreplicated f

[Javier Hernández Rojas]

Dear Edoardo,

I have done it but I have obtained the same error message. Please find attached the input/output

files.

Javier

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[Edoardo Aprà]

Please try the following for the last lines of the input file.

set dft:xcreplicated f
task dft optimize

set dft:xcreplicated f

set fock:mirrmat f
task dft freq
task esp

[Javier Hernández Rojas]

Dear Edoardo,

Many thanks. Now it works.

Javier

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