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# RCS #####################################################################
# $Id: sc,v 1.3 1992/08/27 16:30:53 ansgar Exp $  
# $Log: sc,v $
# Revision 1.3  1992/08/27  16:30:53  ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.2  1992/08/14  11:31:45  chris
# basissets SVDP, DZDP added
#
# Revision 1.1  1992/04/28  11:06:57  cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
#                   BASIS SET LIBRARY FOR SCANDIUM
#                          (fully optimized)
#
###############################################################################
#       HF limit : E(2D) = -759.73572 a.u. (C. Froese Fischer, 1977)
###############################################################################
#       Roothaan parameters for Sc(2D) in symmetry I:
#        a = 0      b = 0
###############################################################################
#
*
sc SV
#
# sc    (14s8p5d) / [5s2p2d]     {63311/53/41}
# optimized for atomic ground state Sc(2D)
# SCF energy is     -759.6252351669 a.u. (virial theorem =  1.999999997)
# H.Horn, Feb. 1992
*
   6  s
  38956.081804      .39293205858E-02
  5849.5733637      .30093221229E-01
  1330.8813154      .14890370950
  375.55534165      .51464282906
  121.87261370      1.0337708070
  41.760243729      .77436851627
   3  s
  81.060633953     -.28318552316
  9.2059823972      1.6770806984
  3.7063215732      1.2594733678
   3  s
  5.9888909988     -.77821367493E-02
  .97363432378      .25499692745E-01
  .42041019223      .16191560820E-01
   1  s
  .59440551913E-01  1.0000000000
   1  s
  .22897806303E-01  1.0000000000
   5  p
  466.31481262      .19984300385E-01
  109.51217097      .14561043072
  34.375921827      .54687466223
  12.142096955      1.0479006012
  4.4336767669      .68894890327
   3  p
  2.0971291866      .75619214724
  .80977606956      1.3178212235
  .30834046588      .54312268173
   1  d
  19.240334928      .27039082144E-01
  5.1178995899      .13803684743
  1.6554278827      .34869086403
  .54016355610      .48594185717
   1  d
  .16211214518      .34374449689
*
sc SVP
*
-> sc SV
-> sc P
*
sc SVDP
*
-> sc SV
-> sc DP
*
sc DZ
# sc    (14s9p5d) / [8s5p3d]     {62111111/33111/311}
# optimized for atomic ground state Sc(2D)
# SCF energy is     -759.7135729955 a.u. (virial theorem =  2.000000002)
# H.Horn, Feb. 1992
*
   6  s
  224356.94297      .21995956274E-03
  33628.706060      .17060418888E-02
  7654.0171483      .88815294669E-02
  2168.4396566      .36183704997E-01
  709.62663857      .11783926752
  259.31731327      .28791645141
   2  s
  102.47803758      .36705138717
  41.443139691      .27161995906
   1  s
  10.201855624      1.0000000000
   1  s
  4.3044982698      1.0000000000
   1  s
  1.2219457424      1.0000000000
   1  s
  .49725181441      1.0000000000
   1  s
  .72728077521E-01  1.0000000000
   1  s
  .29393829275E-01  1.0000000000
   3  p
  1154.9909592      .20102722718E-02
  273.70496612      .16305069846E-01
  88.069327311      .76527889024E-01
   3  p
  33.110760026      .23950904039
  13.436440751      .43235380227
  5.6580984638      .36969429392
   1  p
  2.2436704314      1.0000000000
   1  p
  .88798004276      1.0000000000
   1  p
  .33282409733      1.0000000000
   3  d
  19.238524038      .27054664721E-01
  5.1173305876      .13813249967
  1.6549883906      .34895303019
   1  d
  .54017604591      1.0000000000
   1  d
  .16210625295      1.0000000000
*
sc DZP
*
-> sc DZ
-> sc P
*
sc DZDP
*
-> sc DZ
-> sc DP
*
sc P
# additional p-GTO, steeper one of DP
# Ref.: Wachters, JCP, 52 (1970), 1033
*
   1  p
   .089748    1.000000
*
sc DP
# two additional p-GTOs
# Ref.: Wachters, JCP, 52 (1970), 1033
*
   1  p
   .089748    1.000000
   1  p
   .031032    1.000000
*
###############################################################################
# atomic SCF calculation of --->  Sc(2D) 14s9p5d  <---
# SCF energy is     -759.7238100643 a.u. (virial theorem =  1.999999997)
# H.Horn, Feb. 1992
#
# derived from wachters 14s9p5d by reoptimization
# REF.:       a.j.h. wachters, J.C.P. vol. 52, no.3, 1970, p. 1034
# original basis  E(2D) = -759.72193506 a.u. (virial theorem =  2.000029176)
# original contraction  14s9p5d / 8s5p3d  (62111111/33111/311) :
#                 E(2D) = -759.70524341 a.u.
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    211727.37728      .21872249387E-03  .64332448954E-04 -.22632010230E-04
#    31737.372216      .16972278314E-02  .49522252448E-03 -.17489463907E-03
#    7223.6363161      .88155692327E-02  .26205956342E-02 -.92096016346E-03
#    2045.6803830      .35881978972E-01  .10646082816E-01 -.37757887780E-02
#    667.12945631      .11643748288      .37090123572E-01 -.13093257466E-01
#    240.55865314      .28410140587      .98294667896E-01 -.35621431441E-01
#    93.622363252      .42249027059      .20474385749     -.75111370930E-01
#    38.151844983      .26071664166      .15624069574     -.64141845795E-01
#    11.254241406      .24706879938E-01 -.48095926251      .25045099353
#    4.5920872112     -.52053487570E-02 -.63088433060      .49783907045
#    1.1863377488      .17928410131E-02 -.63185410763E-01 -.57011085701
#    .49472703633     -.91104997897E-03  .14394821644E-01 -.65860048872
#    .73249596876E-01  .24334181969E-03 -.34271364948E-02 -.26858566708E-01
#    .29645894174E-01 -.12093576529E-03  .16721871346E-02  .99135809544E-02
#  eigenvalue       -165.8969001       -19.0780965        -2.5653422
#  occupation          2.0000000         2.0000000         2.0000000
#                         4s
#                      .53573051782E-05
#                      .41510224671E-04
#                      .21775627628E-03
#                      .89763459451E-03
#                      .30934187034E-02
#                      .85082739195E-02
#                      .17769808315E-01
#                      .15774068899E-01
#                     -.63497509481E-01
#                     -.12841643316
#                      .17670667925
#                      .37075640227
#                     -.64080494060
#                     -.50772439973
#  eigenvalue          -.2094521
#  occupation          2.0000000
#                         2p                3p
#    1201.4117378      .19644432174E-02  .66343020516E-03
#    284.51664612      .16031261719E-01  .54102671874E-02
#    91.210809340      .76394595191E-01  .26579310897E-01
#    33.966765794      .23317013938      .83469778439E-01
#    13.628333541      .42608238946      .16491323958
#    5.6821161530      .37105480384      .12903750895
#    2.1796906365      .76440432815E-01 -.27315035887
#    .87691606299     -.45769652774E-02 -.59924332758
#    .33040737566      .16648500480E-02 -.28528712321
#  eigenvalue        -15.6659817        -1.5727489
#  occupation      3 * 2.0000000     3 * 2.0000000
#                         3d
#    19.238919402     -.27045578503E-01
#    5.1166234805     -.13812700789
#    1.6545587791     -.34894339929
#    .53999884734     -.48586407203
#    .16203114135     -.34350505279
#  eigenvalue          -.3412005
#  occupation      5 *  .2000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef    definitions=  1
2D(DZ)   basis=sc DZ
$ehtao
*
2D(DZ)   ehtdata   (4d20.14)
# SCF energy is     -759.7135729955 a.u.
#
     1  s      eigenvalue=-.16589683256107D+03   nsaos=8
 .38314120197369D+00 .68711672857397D+00 .31982212825735D-01-.10643127741797D-01
 .39179182614759D-02-.18125096435529D-02 .48564891925240D-03-.24184827544325D-03
     2  s      eigenvalue=-.19075457745884D+02   nsaos=8
 .12186732151124D+00 .34867846826237D+00-.54041120832273D+00-.56032686037017D+00
-.53122104698549D-01 .97428406322990D-02-.23885211560515D-02 .11670467729301D-02
     3  s      eigenvalue=-.25647622232670D+01   nsaos=8
 .43243938572389D-01 .13211549667313D+00-.28502450591426D+00-.46986374625754D+00
 .57326614280833D+00 .67146585147558D+00 .26611394915314D-01-.98258290327690D-02
     4  s      eigenvalue=-.20941844395422D+00   nsaos=8
 .10256149699661D-01 .31654240926406D-01-.72092887878543D-01-.12173327967567D+00
 .17633282018008D+00 .37487688350889D+00-.64837091034602D+00-.49972665961527D+00
     1  p      eigenvalue=-.15666732040035D+02   nsaos=5
 .93004087620104D-01 .91767941907177D+00 .77144855868585D-01-.30399341258800D-02
 .13262140881586D-02
     2  p      eigenvalue=-.15728195654682D+01   nsaos=5
-.31567923846537D-01-.34198350305010D+00 .26785397292780D+00 .60451985457139D+00
 .29011581906601D+00
     1  d      eigenvalue=-.34140154000383D+00   nsaos=3
 .45182895135911D+00 .48586311946988D+00 .34344402760449D+00
$end 
Modified: Fri May 13 21:29:43 1994 GMT
Page accessed 5068 times since Sun May 30 15:24:24 1999 GMT