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