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# 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 
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Modified: Thu Sep 24 14:23:20 1998 GMT
Page accessed 4997 times since Sun Jun 6 01:11:07 1999 GMT