Dear all, I am studying the K edge XANES of a series of cobalt containing molecules and I am having trouble reproducing the pre-edge features using FEFF8.4. For all three "acac" molecules I studied (which have different acetylacetonate ligand arrangements on the Co atom), the experimental pre-edges show two or three features of varying intensities, but the FEFF calculated pre-edge is identical for each molecule. I have tried for one of the molecules, Co(acac)2, to use both the dipole contribution only, and both the dipolar and quadrupole components in the calculations, by using the card MULTIPOLE 0 and MULTIPOLE 2 - two figures are attached. For the input file (attached also) the atomic coordinates were calculated by using a density functional theory minimised molecular geometry using ADF. Any suggestions as to how to improve the pre-edges (i.e. show more than one feature, and vary for the different molecules) would be welcome! Thank you in advance, Dr. Janine Grattage Postdoc, ESRF. TITLE Co(acac)2 molecule (positions calculated from ADF) CONTROL 1 1 1 1 1 1 PRINT 5 0 0 0 0 0 FMS 8.0 1 MULTIPOLE 2 *Dipole and quadrupole EXCHANGE 0 SCF 4 XANES 6.0 0.05 0.2 AFOLP 1.2 CRITERION 0 0 RPATH 0.1 POTENTIALS *absorbing atom is the Co *ipot z tag 0 27 Co 1 6 C 2 8 O 3 1 H * emin emax eimag LDOS -20 20 0.2 ATOMS *xmod ymod zmod ipot 0 0 0 0 1.215218816280 -0.309100252578 -1.431324718 2 -0.217607039789 -1.897944380700 -0.005357055 2 -1.228393340190 0.284283035201 1.425208450 2 0.217607039789 1.897944380700 -0.005357055 2 1.228393340190 -0.284283035201 1.425208450 2 -1.215218816280 0.309100252578 -1.431324718 2 2.461554037210 -0.585442644025 1.249179175 1 2.449973875140 -0.607258629432 -1.261471366 1 3.077724186530 -0.747390649788 -0.007702405 1 -2.449973875140 0.607258629432 -1.261471366 1 -2.461554037210 0.585442644025 1.249179175 1 -3.077724186530 0.747390649788 -0.007702405 1 -3.333677165250 0.784913309065 2.503472842 1 -3.310505519850 0.828566491764 -2.520100777 1 3.310505519850 -0.828566491764 -2.520100777 1 3.333677165250 -0.784913309065 2.503472842 1 0.744861056140 2.158346265240 -0.765559633 3 4.127503029710 -1.002325583410 -0.010329201 3 -4.127503029710 1.002325583410 -0.010329201 3 -2.732128568660 0.630329148613 3.388286366 3 -4.148148502600 0.074161680964 2.492221519 3 -3.731734858880 1.789989812830 2.508888827 3 -2.700857258570 0.689131080622 -3.401882342 3 -3.708408276140 1.833684861860 -2.511824379 3 -4.125108300580 0.117927411672 -2.528611312 3 4.125108300580 -0.117927411672 -2.528611312 3 2.700857258570 -0.689131080622 -3.401882324 3 3.708408276140 -1.833684861860 -2.511824379 3 3.731734858880 -1.789989812830 2.508888827 3 2.732128568660 -0.630329148613 3.388286366 3 4.148148502600 -0.074161680964 2.492221519 3 0.658191656841 2.172714999380 0.803408304 3 -0.658191656841 -2.172714999380 0.803408304 3 -0.744861056140 -2.158346265240 -0.765559633 3 END
