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

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

"Puede ser un h�roe lo mismo el que triunfa que el que sucumbe, pero jam�s
el que abandona el combate"
Tomas Carlyle.

"El �nico s�mbolo de superioridad que conozco es la bondad"
L.van Beethoven.

"...que si no acab'o grandes cosas murió por acometellas"
Don Quijote de La Mancha.
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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