[adf-list]非Aufbau占用错误

胡安I. Rodriguez H. 在esfm.ipn.mx的Juan
星期三4月24日21:46:16 Cest 2019

Dear Greg,

Time ago I got similar problems (non-aufbau occupations) on similar
gold-thiol complex systems.
I solved these problems by performing unrestricted calculations trying
different spin configurations (see Chem. Phys. Lett. 660, 287 (2016) ).

Hope it helps.

Best Regards,

------------------------------------------
Dr. Juan Ignacio Rodríguez Hernández
Professor. SNI II
Coordinador del Doctorado en Ciencias Físico Matemáticas-ESFM-IPN
Escuela Superior de F�sica y Matem�ticas,
Instituto Polit�cnico Nacional,
Zacatenco, M�xico D.F., M�xico.
Tel. 52 55 57296000   Exts. 55322 & 46139 & 55017
http://w3.esfm.ipn.mx/~juan/
 http://scholar.google.com.mx/citations?user=inh4RPsAAAAJ

e-mail: jirodriguezh at ipn.mx;  jirh73 at gmail.com

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el que abandona el combate"
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L.van Beethoven.

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M. de Cervantes (1607).

On Mon, April 22, 2019 5:51 pm, juhasz.g.aa wrote:
> Dear colleagues,
> I would like to ask advice about the simulation of small gold clusters.
> I have tried to perform single point calculations on small systems
> containing two small Au cluster linked by organic molecules through
> standard thiol linker. I used a geometry that was preoptimized with
> another software with same DFT functional. To account the relativistic
> effectfor the ADF calculation, I used ZORA. Single point calculations has
> converged with a warning message about non-aufbau occupations. Strange
> Mulliken charges also point to the direction of an incorrect electronic
> structure, but I strugle to find out the details.
> It is not clear for me what is the source of this problem and how can I
> fix it. The orbitals indeed look strange, but I would prefer to figure out
> the root of the problem.
> I appreciate any suggestions.
> Best regards,
> Gergely (Greg) Juhasz
> Tokyo Institute of Technology
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