Dear users, I would like to compute the 4f core emission spectra for U. I set n=4 and l=3 in case.insx (see below) and got the following error:
'INIT_X' -l= 4 not found in QTL-File! It is stated in the userguide that: case.m1 (matrix element for the selection rule L+1) and case.m2 (matrix element for the selection rule L-1) will be generated. So it appears that L+1=4 will be problematic. How may I fix this problem? Thank you. FG Title: Atom 1 L3 absorption spectrum 1 (atom) 4 (n core) 3 (l core) 0,0.5,0.5 (split, Int1, Int2) -2,0.02,15 (EMIN,DE,EMAX in eV) EMIS (type of spectrum) 1.00 (S) 2.0 (gamma0) 1.50 (W only for EMIS) AUTO (AUTO or MANually select Energy ranges for broadening) -6.93 -10.16 -13.9 4F energy levels (in Ry) from case.outputst 4F* -27.675400 -27.675400 3.00 3.00 1.0000 T 4F -26.866033 -26.866033 4.00 4.00 1.0000 T
_______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
