Dear All,

I have a problem of conflicting FEFF calculation for tris(acetate-O)arsenic [As(OCOCH3)3] (TAA) and tris(phenyl thio)arsenic [As(SC6H5)3] (TPA); respective cif and atom input files are attached. In Artemis, when I import TAA after TPA, the paths obtained for TAA from FEFF calculation are different compared to the scenario when I import and calculate the path for TAA at first. The problem is similar in both computers with Windows 7 home premium 64 bit operating system and 0.9.24 version of Demeter and Windows 7 professional 32 bit operating system and 0.9.25 version of Demeter.

I have even tried a scenario, where I discarded both FEFF objects after getting inconsistent results for TAA and then imported TAA at first without restarting Artemis and I got wrong paths again, indicating software can remember from last calculation. Any explanation for this problem will be deeply appreciated.

With regards,

Ashis

--
Dr. Ashis Biswas
Alexander von Humboldt Postdoctoral Fellow
Environmental Geochemistry Group
University of Bayreuth
Room: 211, Geo III
Universitätsstraße 30, 95447 Bayreuth, Germany
Ph. No.: +49 921 553991; Fax:+49 921 552334