[adf-list]非Aufbau占用错误

juhasz.g.aa. juhasz.g.aa在m.titech.ac.jp.
星期二4月23日00:51:02 CEST 2019

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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