All energies in Hartree units. col. 1 Eigenvalues calculated in original AE Hartree-Fock results, col. 2 Eigenvalues calculated from parameterised pseudopotentials, with ls-coupling. err-1 Error inherant in TM pseudopotential. err-2 Error due to localisation. err-3 Error due to imperfect parameterisation. err-tot Total error. AE-HF PP-ls err_1 err_2 err_3 err_tot -------------------------------------------------------------------------------- H s -0.50000 -0.50000 +0.00000 +0.00000 +0.00000 +0.00000 He s -0.91796 -0.91795 -0.00000 +0.00000 +0.00000 +0.00000 Li s -0.19632 -0.19633 +0.00000 -0.00000 -0.00000 -0.00000 Be s -0.30927 -0.30927 -0.00000 -0.00000 +0.00000 +0.00000 B s -0.49471 -0.49470 +0.00000 +0.00000 +0.00000 +0.00000 p -0.30986 -0.30986 +0.00000 +0.00000 -0.00000 -0.00000 C s -0.70563 -0.70562 +0.00000 -0.00000 +0.00000 +0.00000 p -0.43334 -0.43333 +0.00000 -0.00000 +0.00001 +0.00001 N s -0.94532 -0.94532 +0.00000 -0.00000 +0.00000 +0.00000 p -0.56759 -0.56759 +0.00000 -0.00000 -0.00000 -0.00000 O s -1.24431 -1.24431 -0.00000 -0.00000 +0.00000 +0.00000 p -0.63191 -0.63191 -0.00000 -0.00000 -0.00001 -0.00001 F s -1.57253 -1.57254 -0.00000 +0.00000 -0.00000 -0.00000 p -0.73002 -0.73002 +0.00000 +0.00000 -0.00000 -0.00000 Ne s -1.93039 -1.93039 +0.00000 +0.00000 +0.00000 +0.00000 p -0.85041 -0.85040 -0.00000 +0.00000 +0.00000 +0.00000 Na s -0.18210 -0.18210 -0.00000 +0.00000 +0.00000 +0.00000 Mg s -0.25305 -0.25305 -0.00000 +0.00000 +0.00001 +0.00000 Al s -0.39342 -0.39341 +0.00000 +0.00000 +0.00001 +0.00001 p -0.20995 -0.20995 -0.00000 +0.00000 +0.00000 +0.00000 Si s -0.53984 -0.53987 -0.00000 +0.00000 -0.00003 -0.00003 p -0.29711 -0.29709 -0.00000 +0.00000 +0.00002 +0.00002 P s -0.69642 -0.69641 +0.00000 +0.00000 +0.00001 +0.00001 p -0.39171 -0.39156 +0.00000 -0.00000 +0.00015 +0.00015 S s -0.87953 -0.87953 +0.00000 +0.00000 -0.00000 -0.00000 p -0.43737 -0.43737 -0.00000 -0.00000 -0.00000 -0.00000 Cl s -1.07291 -1.07291 -0.00000 +0.00000 -0.00000 -0.00000 p -0.50640 -0.50641 -0.00000 -0.00000 -0.00000 -0.00001 Ar s -1.27735 -1.27735 +0.00000 -0.00000 +0.00000 +0.00000 p -0.59102 -0.59102 +0.00000 -0.00000 -0.00000 -0.00000 K s -0.14747 -0.14740 -0.00000 +0.00000 +0.00007 +0.00007 Ca s -0.19553 -0.19553 -0.00000 +0.00000 -0.00000 -0.00000 Sc s -0.21011 -0.21016 +0.00000 +0.00000 -0.00005 -0.00005 d -0.34371 -0.34382 -0.00000 -0.00000 -0.00011 -0.00011 Ti s -0.22079 -0.22074 -0.00000 -0.00000 +0.00005 +0.00005 d -0.44066 -0.44061 +0.00000 -0.00000 +0.00005 +0.00005 V s -0.23058 -0.23053 -0.00000 -0.00000 +0.00005 +0.00005 d -0.50962 -0.50952 +0.00000 -0.00000 +0.00010 +0.00010 Cr s -0.22205 -0.22200 +0.00000 -0.00000 +0.00005 +0.00005 d -0.37361 -0.37346 +0.00000 +0.00000 +0.00014 +0.00015 Mn s -0.24787 -0.24782 -0.00000 +0.00000 +0.00005 +0.00005 d -0.63885 -0.63880 +0.00000 +0.00000 +0.00005 +0.00005 Fe s -0.25818 -0.25815 +0.00000 -0.00000 +0.00003 +0.00003 d -0.64689 -0.64684 +0.00000 -0.00000 +0.00005 +0.00005 Co s -0.26742 -0.26729 -0.00000 -0.00000 +0.00013 +0.00013 d -0.67542 -0.67533 -0.00000 -0.00000 +0.00009 +0.00009 Ni s -0.27625 -0.27620 -0.00000 +0.00000 +0.00005 +0.00005 d -0.70693 -0.70690 +0.00000 +0.00000 +0.00003 +0.00003 Cu s -0.23849 -0.23847 -0.00000 +0.00000 +0.00003 +0.00003 d -0.49123 -0.49115 -0.00000 +0.00000 +0.00009 +0.00009 Zn s -0.29251 -0.29242 -0.00000 +0.00000 +0.00009 +0.00009 d -0.78254 -0.78248 -0.00000 -0.00000 +0.00006 +0.00006 Ga s -0.42459 -0.42463 +0.00000 -0.00000 -0.00004 -0.00004 p -0.20850 -0.20855 +0.00000 +0.00000 -0.00005 -0.00005 Ge s -0.55336 -0.55337 -0.00000 -0.00000 -0.00001 -0.00001 p -0.28735 -0.28735 +0.00000 -0.00000 +0.00001 +0.00001 As s -0.68590 -0.68589 +0.00000 -0.00000 +0.00001 +0.00001 p -0.36948 -0.36950 +0.00000 +0.00000 -0.00002 -0.00002 Se s -0.83738 -0.83738 +0.00000 -0.00000 -0.00000 -0.00000 p -0.40285 -0.40286 -0.00000 -0.00000 -0.00000 -0.00000 Br s -0.99268 -0.99268 +0.00000 +0.00000 -0.00000 -0.00000 p -0.45709 -0.45709 +0.00000 -0.00000 -0.00000 -0.00000 Kr s -1.15294 -1.15320 -0.00000 +0.00000 -0.00026 -0.00026 p -0.52419 -0.52415 -0.00000 +0.00000 +0.00003 +0.00003 -------------------------------------------------------------------------------- avg +0.00000 +0.00000 +0.00001 +0.00001 avg abs +0.00000 +0.00000 +0.00003 +0.00003