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# RCS #####################################################################
# $Id: co,v 1.3 1992/08/27 16:30:53 ansgar Exp $  
# $Log: co,v $
# Revision 1.3  1992/08/27  16:30:53  ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.2  1992/08/14  13:03:35  chris
# basissets SVP, SVDP, DZP, DZDP
#
# Revision 1.1  1992/04/28  11:06:08  cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
#                   BASIS SET LIBRARY FOR COBALT
#                         (fully optimized)
#
###############################################################################
#       HF limit : E(4F) = -1381.4146 a.u. (C. Froese Fischer, 1977)
###############################################################################
#       Roothaan parameters for Co(4F) in symmetry Oh:
#        a = 1      b = 2
###############################################################################
#
*
co SV
# co    (14s8p5d) / [5s2p2d]     {63311/53/41}
# SCF energy is    -1381.2013463555 a.u. (virial theorem =  2.000000008)
# optimized for atomic ground state Co(4F)
# calculation performed in Oh-symmetry with 3d-occupation eg**4 t2g**3;
# H.Horn, Feb. 1992
*
   6  s
  65902.208257      .14284614936E-02
  9895.3896027      .10946072783E-01
  2251.4305789      .54285953890E-01
  635.61097084      .18885179079
  206.78820681      .38301634994
  71.179242971      .29443551266
   3  s
  137.77268040     -.10990221736
  16.118079243      .64455537395
  6.6030327710      .45116787924
   3  s
  11.479915788     -.22593846910
  1.8956426324      .72231409008
  .78466232067      .44903812296
   1  s
  .98425774432E-01  1.0000000000
   1  s
  .35945741932E-01  1.0000000000
   5  p
  843.64358575      .93866097254E-02
  198.76386994      .69880208716E-01
  62.854963098      .27037070345
  22.562842280      .52904786880
  8.3713209127      .34357029579
   3  p
  4.2858719800      .34027999036
  1.6508041817      .56693392384
  .61834231096      .23617979783
   4  d
  42.927867612      .28487788365E-01
  11.942533053      .15206951283
  4.0046495664      .37310913999
  1.3413193804      .47549837676
   1  d
  .40015009743      .31346831424
*
co SVP
*
-> co SV
-> co P
*
co SVDP
*
-> co SV
-> co DP
*
co DZ
# co    (14s9p5d) / [8s5p3d]     {62111111/33111/311}
# SCF energy is    -1381.3478575032 a.u. (virial theorem =  2.000000000)
# optimized for atomic ground state Co(4F)
# calculation performed in Oh-symmetry with 3d-occupation eg**4 t2g**3;
# H.Horn, Feb. 1992
*
   6  s
  379411.77461     -.21547910180E-03
  56868.934396     -.16714437766E-02
  12943.608462     -.87044472982E-02
  3667.4532601     -.35496174518E-01
  1201.1404591     -.11581023244
  440.33919478     -.28374608041
   2  s
  175.00035297     -.38404172517
  71.190981549     -.29545416341
   1  s
  17.849007924      1.0000000000
   1  s
  7.7276070252      1.0000000000
   1  s
  2.3708060829      1.0000000000
   1  s
  .92628271613      1.0000000000
   1  s
  .11908620529      1.0000000000
   1  s
  .43782392241E-01  1.0000000000
   3  p
  2137.6007768     -.19057939757E-02
  506.97292174     -.15678387875E-01
  163.87524881     -.75229629993E-01
   3  p
  62.151898991     -.23369231380
  25.632331435     -.43693103212
  11.020739027     -.38210863080
   1  p
  4.6024341479      1.0000000000
   1  p
  1.8102832176      1.0000000000
   1  p
  .66569223705      1.0000000000
   3  d
  42.924372777      .29754871320E-01
  11.940809601      .15885714484
  4.0037210467      .38970617758
   1  d
  1.3412566852      .49652610549
   1  d
  .40011241880      .32719932754
*
co DZP
*
-> co DZ
-> co P
*
co DZDP
*
-> co DZ
-> co DP
*
co P
# additional p-GTO, steeper one of DP
# Ref.: Wachters, JCP, 52 (1970), 1033
*
   1  p
   .141308    1.000000
*
co DP
# two additional p-GTOs
# Ref.: Wachters, JCP, 52 (1970), 1033
*
   1  p
   .141308    1.000000
   1  p
   .043402    1.000000
*
###############################################################################
# atomic SCF calculation of --->  Co(4F) 14s9p5d  <---
# SCF energy is    -1381.3666456175 a.u. (virial theorem =  2.000000000)
# calculation performed in Oh-symmetry with 3d-occupation eg**4 t2g**3;
# derived from wachters 14s9p5d by reoptimization
# REF.:       a.j.h. wachters, J.C.P. vol. 52, no.3, 1970, p. 1034
# original basis  E(4F) = -1381.36361079 a.u. (virial theorem =2.00003013)
# H.Horn, Feb. 1992
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    361444.04193     -.21103311797E-03 -.64563001362E-04 -.24015639146E-04
#    54178.297737     -.16377686142E-02 -.49723995606E-03 -.18589338784E-03
#    12331.285677     -.85104577509E-02 -.26309966434E-02 -.97718815164E-03
#    3492.1367820     -.34696156651E-01 -.10713371058E-01 -.40254922403E-02
#    1138.9412001     -.11309570711     -.37457654289E-01 -.13975074351E-01
#    410.91540198     -.27864389309     -.10044713786     -.38676063901E-01
#    160.15070128     -.42174555338     -.21191047377     -.82391016849E-01
#    65.525208594     -.26897396756     -.16859929009     -.74720091999E-01
#    19.914949758     -.26971080754E-01  .48501593530      .28325874571
#    8.3471642580      .58619993559E-02  .63050935269      .51543102126
#    2.3098997837     -.18799687383E-02  .64839459493E-01 -.60117515136
#    .92345836523      .84836644608E-03 -.11747477403E-01 -.65266271726
#    .11970708141     -.19819774874E-03  .25329372999E-02 -.24307350059E-01
#    .44043371328E-01  .95736835198E-04 -.12029206009E-02  .89651113828E-02
#  eigenvalue       -283.0575937       -34.8591867        -4.5145241
#  occupation          2.0000000         2.0000000         2.0000000
#                         4s
#                     -.50211203156E-05
#                     -.38967092547E-04
#                     -.20408345350E-03
#                     -.84520604800E-03
#                     -.29168081542E-02
#                     -.81598747559E-02
#                     -.17233724243E-01
#                     -.16230376338E-01
#                      .63730899839E-01
#                      .11755763251
#                     -.16659211845
#                     -.31398692085
#                      .58794434536
#                      .54133320616
#  eigenvalue          -.2646194
#  occupation          2.0000000
#                         2p                3p
#    2173.9264943     -.18269519766E-02 -.67187337415E-03
#    515.10902465     -.15099501590E-01 -.55456019505E-02
#    165.68415022     -.73382196511E-01 -.27874175514E-01
#    62.078601157     -.22993960722     -.90197132687E-01
#    25.225027644     -.42781052321     -.18332652113
#    10.709087107     -.36862160800     -.13029275948
#    4.2151364027     -.76608581932E-01  .30727803997
#    1.7064342780      .29848043733E-02  .59159253371
#    .63855093048     -.16912867391E-02  .26520346571
#  eigenvalue        -30.1116132        -2.9972986
#  occupation      3 * 2.0000000     3 * 2.0000000
#                         3d
#    42.929075555      .29185256338E-01
#    11.940788503      .15585356444
#    4.0033514478      .38236853545
#    1.3410089929      .48719107036
#    .39996080206      .32099533431
#  eigenvalue          -.6255397 /    -.7515618
#  occupation      4 * 2.0000000  3 * 1.0000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef    definitions=  1
VALENCE(DZ)   basis=co DZ
$ehtao
*
VALENCE(DZ)   ehtdata   (4d20.14)
# SCF energy is    -1381.2410974930 a.u.
#
     1  s      eigenvalue=-.28307236020005D+03   nsaos=8
 .37570582249523D+00 .69236545476785D+00-.35110260838677D-01 .12371634084131D-01
-.43792113572645D-02 .17853820889108D-02-.41713232793986D-03 .20167703441074D-03
     2  s      eigenvalue=-.34870580572438D+02   nsaos=8
-.12439245832017D+00-.36560045376859D+00-.55758765692771D+00-.54662890720729D+00
-.53036508866427D-01 .72445045606935D-02-.16543558073316D-02 .78546716500216D-03
     3  s      eigenvalue=-.45238526025025D+01   nsaos=8
 .46750830242699D-01 .14775196414145D+00 .32953975276641D+00 .47698283999830D+00
-.61266266140158D+00-.66061098275811D+00-.23733117498810D-01 .87380306385697D-02
     4  s      eigenvalue=-.26527761764716D+00   nsaos=8
-.98191682676747D-02-.31369684720434D-01-.74142239023131D-01-.10981132451963D+00
 .16980691275294D+00 .31637025023443D+00-.59775860986876D+00-.53166700942507D+00
     1  p      eigenvalue=-.30128927239222D+02   nsaos=5
-.86024060843372D-01-.91253062663801D+00 .85913868103401D-01 .10328691301530D-04
 .11687828049864D-02
     2  p      eigenvalue=-.30070645013762D+01   nsaos=5
-.31821575768004D-01-.37285822415545D+00-.27541072782741D+00-.60838067700352D+00
-.28921235129679D+00
     1  d      eigenvalue=-.64055221022396D+00   nsaos=3
 .48723933773715D+00 .47235932735001D+00 .31761060775776D+00
$end 
Modified: Fri May 13 21:28:33 1994 GMT
Page accessed 4089 times since Sun May 30 15:24:15 1999 GMT