[ADF-LIST] building Au and Ag nanoclusters for DIM/QM

Thomas Soini soini at scm.com
Mon May 23 11:59:40 CEST 2016

Dear Jiri,

indeed, due to technical reasons the graphical modules of the ASE library had to be deactivated for the ASE shipped with the ADF modeling suite.
Your idea of setting up a pristine ASE installation along the one included in ADF should work in most cases though. The technical details here also vary, depending on which system you are actually using but it definitively is worth a try. In case of doubt, you should check what actually is to be found in the $PYTHONPATH on your system.

Also mind that ASE version in ADF generally is invoked with the command “startpython” which links to a separate Python version included in the ASE repository. Using your system installation of Python when working with the original ASE GNU version should minimize the chance of conflicts further.

Best Regards,

Thomas Soini

> On 19 May 2016, at 10:59, Kaňka Jiří <kanka at ufe.cz> wrote:
> Dear colleagues,
> I am mainly interested in using DIM/QM to explore quantum effects involved in interactions between noble metal NPs themselves and  ligand or analyte molecules in the context of surface enhanced spectroscopies (mainly SERS). However I am missing a tool for building Au and Ag nanoclusters (such as Au55) within your ASE version adapted to ADF. I have found that in an original ASE GNU version this possibility is included. Could you please advise me what I should do. To install independently the ASE GNU version and generate “:xyz” files for the NPs or only take missing files from GNU ASE  and put them into the ASE ADF version (which files and where to place them?). I am afraid about possible conflicts between the two ASE versions.
> By the way, as rhodamine 6G is frequently used in SERS experiments as a model analyte, it would be very useful to include the R6G into the molecules database.
> Best regards,
> --
> Jiri Kanka
> Institute of Photonics and Electronics
> Czech Academy of Sciences
> Chaberska 57, 182 51 Prague 8 - Kobylisy
> Czech Republic
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