# RCS ##################################################################### # $Id: fe,v 1.3 1992/08/27 16:30:53 ansgar Exp $ # $Log: fe,v $ # Revision 1.3 1992/08/27 16:30:53 ansgar # Basissatzverweise muessen das Elementsymbol enthalten. # # Revision 1.2 1992/08/14 13:02:52 chris # basissets SVP, SVDP, DZP, DZDP # # Revision 1.1 1992/04/28 11:06:18 cd02 # Initial revision # # RCS ##################################################################### $basis # # BASIS SET LIBRARY FOR IRON # (fully optimized) # ############################################################################### # HF limit : E(5D) = -1262.4437 a.u. (C. Froese Fischer, 1977) ############################################################################### # Roothaan parameters for Fe(5D) in symmetry I: # a = 35/36 b = 25/18 ############################################################################### # * fe SV # fe (14s8p5d) / [5s2p2d] {63311/53/41} # SCF energy is -1262.2517936909 a.u. (virial theorem = 2.000000007) # optimized for atomic ground state Fe(5D) # derived from huzinaga fe 14s8p5d 5333/53/5 by replacing # the last '3s'-contraction by '1s1s' taken from 11s6p3d 4322/42/3 # and full optimization; '5d' now contracted to 41 # Ref. : s.huzinaga, physical science data 16, elsevier 1984 # H.Horn, Jan. 1992 * 6 s 60923.640643 .14302254466E-02 9147.8893982 .10958790038E-01 2081.3505927 .54332554248E-01 587.55977067 .18884995009 191.09043990 .38253069946 65.732730112 .29308335984 3 s 127.25891928 -.10964564925 14.830913010 .64387631332 6.0653307408 .45472347323 3 s 10.449943710 -.22539639952 1.7245228003 .72164398156 .71772177325 .44985492922 1 s .91449828308E-01 1.0000000000 1 s .33706691021E-01 1.0000000000 5 p 773.43750995 .94325735144E-02 182.15149714 .70029620575E-01 57.547272758 .26993651996 20.614988935 .52700011047 7.6348557890 .34284148028 3 p 3.8719327990 .33974402988 1.4924724132 .56842594005 .56061284958 .23649365839 4 d 38.968133419 .27879664382E-01 10.800067078 .14858319982 3.6136457999 .36905479496 1.2129967888 .47745100883 1 d .36524393170 .31418142304 * fe SVP * -> fe SV -> fe P * fe SVDP * -> fe SV -> fe DP * fe DZ # fe (14s9p5d) / [8s5p3d] {62111111/33111/311} # SCF energy is -1262.3875745795 a.u. (virial theorem = 1.999999992) # optimized for atomic ground state Fe(5D) # H.Horn, Feb. 1992 * 6 s 350644.12607 .21930425610E-03 52557.104477 .17010935336E-02 11962.157603 .88585173662E-02 3389.2987902 .36119369310E-01 1109.9409814 .11780528034 406.75892124 .28846626172 2 s 161.55419196 .38162019329 65.675211180 .29212575148 1 s 16.425713224 1.0000000000 1 s 7.0930281780 1.0000000000 1 s 2.1594285091 1.0000000000 1 s .84771349067 1.0000000000 1 s .11079496206 1.0000000000 1 s .41316804349E-01 1.0000000000 3 p 1953.6045319 .19381610539E-02 463.29314066 .15916196664E-01 149.67493331 .76149150478E-01 3 p 56.707112031 .23624430461 23.341028866 .43978884628 10.011393164 .38362585555 1 p 4.1564019580 1.0000000000 1 p 1.6369582567 1.0000000000 1 p .60376297473 1.0000000000 3 d 38.966442392 .2788406771E-01 10.798970877 .1486313493 3.6129748398 .3691295870 1 d 1.2130285825 1.0000000000 1 d .36523978460 1.0000000000 * fe DZP * -> fe DZ -> fe P * fe DZDP * -> fe DZ -> fe DP * fe P # additional p-GTO, steeper one of DP # Ref.: Wachters, JCP, 52 (1970), 1033 * 1 p .134915 1.000000 * fe DP # two additional p-GTOs # Ref.: Wachters, JCP, 52 (1970), 1033 * 1 p .134915 1.000000 1 p .041843 1.000000 * ############################################################################### # atomic SCF calculation of ---> Fe(5D) 14s9p5d <--- # SCF energy is -1262.4047730321 a.u. (virial theorem = 2.000000000) # derived from wachters 14s9p5d / 8s5p3d by decontraction and reoptimization # REF.: a.j.h. wachters, J.C.P. vol. 52, no.3, 1970, p. 1034 # default basis E(6S) = -1262.4005729563 a.u. (virial theorem = 1.999962704) # default contraction 14s9p5d / 8s5p3d (62111111/33111/311) : # E(6S) = -1262.3516492870 a.u. # H.Horn, Feb. 1992 ############################################################################### # exponents coefficients # 1s 2s 3s # 333927.30721 .21188153661E-03 .64493585441E-04 .23846413018E-04 # 50053.832621 .16443261337E-02 .49668177470E-03 .18455197760E-03 # 11392.534902 .85441243535E-02 .26280294158E-02 .97029673032E-03 # 3226.2835822 .34826792781E-01 .10698490305E-01 .39950084246E-02 # 1052.2180413 .11346330488 .37388052094E-01 .13866055818E-01 # 379.59335033 .27924192416 .10012236430 .38298644357E-01 # 147.90750310 .42185571527 .21090158952 .81475596821E-01 # 60.475051798 .26807750004 .16714160204 .73452418986E-01 # 18.308505362 .26721178315E-01 -.48397268125 -.27887884570 # 7.6513428182 -.57942223646E-02 -.63087141974 -.51425696368 # 2.1023458723 .18735777195E-02 -.64753719685E-01 .59720599761 # .84480866885 -.85785573300E-03 .12053377790E-01 .65391027641 # .11139382281 .20406472738E-03 -.26334576443E-02 .24610720621E-01 # .41572754707E-01 -.99065427382E-04 .12567917097E-02 -.90936987510E-02 # eigenvalue -261.3667440 -31.9280372 -4.1615495 # occupation 2.0000000 2.0000000 2.0000000 # 4s # .50716421545E-05 # .39353820837E-04 # .20613218384E-03 # .85330021445E-03 # .29437688116E-02 # .82199359769E-02 # .17332601661E-01 # .16233223945E-01 # -.63808449609E-01 # -.11929469094 # .16810751309 # .32130283355 # -.59551097941 # -.53585869605 # eigenvalue -.2558825 # occupation 2.0000000 # 2p 3p # 1994.5301393 .18406686713E-02 -.67047283710E-03 # 472.57305517 .15189599770E-01 -.55258912791E-02 # 151.94122566 .73643895113E-01 -.27697537624E-01 # 56.885969784 .23006302183 -.89308862002E-01 # 23.078214273 .42741321443 -.18103154679 # 9.7768057074 .36928470493 -.13067483600 # 3.8378607148 .76784999540E-01 .30276605258 # 1.5532338790 -.31806018395E-02 .59267705942 # .58201576464 .16869477146E-02 .26793648558 # eigenvalue -27.4067383 -2.7349907 # occupation 3 * 2.0000000 3 * 2.0000000 # 3d # 38.970776601 .27876440564E-01 # 10.798876384 .14862797793 # 3.6126128640 .36914836257 # 1.2128002221 .47747048847 # .36510303158 .31402853647 # eigenvalue -.6376746 # occupation 5 * 1.2000000 ############################################################################### * #============================== EHT start vectors ============================# $ehtdef definitions= 1 5D(DZ) basis=fe DZ $ehtao * 5D(DZ) ehtdata (4d20.14) # SCF energy is -1262.3875745796 a.u. # 1 s eigenvalue=-.26136607277522D+03 nsaos=8 .37675429215594D+00 .69160788870802D+00 .34719300139897D-01-.12168204715208D-01 .43265063781286D-02-.17898934037892D-02 .42598160441673D-03-.20702276814502D-03 2 s eigenvalue=-.31923241649121D+02 nsaos=8 -.12409422104705D+00-.36333541153791D+00 .55517885082882D+00 .54835099889883D+00 .53176961596776D-01-.75171950895808D-02 .17329599873318D-02-.82709833412447D-03 3 s eigenvalue=-.41603189279520D+01 nsaos=8 .46326619970748D-01 .14572988087433D+00-.32362794722921D+00-.47674149557527D+00 .60620244544581D+00 .66361383412192D+00 .24341077877649D-01-.89960192038609D-02 4 s eigenvalue=-.25579970324891D+00 nsaos=8 -.98698962238456D-02-.31386263826189D-01 .73871636811371D-01 .11110020526967D+00 -.16934851586589D+00-.32423630378060D+00 .60033907373152D+00 .53085182809297D+00 1 p eigenvalue=-.27407488016598D+02 nsaos=5 .86876741441255D-01 .91320660784033D+00 .84806018800604D-01-.36886568044244D-03 .11806620479320D-02 2 p eigenvalue=-.27348524224893D+01 nsaos=5 .31805745202504D-01 .36901276009634D+00-.27422655220620D+00-.60723237861489D+00 -.29023658492402D+00 1 d eigenvalue=-.63779115886163D+00 nsaos=3 -.48222595900870D+00-.47743042439922D+00-.31404688662506D+00 $end