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# RCS #####################################################################
# $Id: ca,v 1.3 1992/08/27 16:30:53 ansgar Exp $  
# $Log: ca,v $
# Revision 1.3  1992/08/27  16:30:53  ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.2  1992/08/14  11:30:45  chris
# basissets SVDP, DZDP added
#
# Revision 1.1  1992/04/28  11:06:03  cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
#                   BASIS SET LIBRARY FOR CALCIUM
#                         (fully optimized)
#
###############################################################################
#       HF limit : E(1S) = -676.75818 a.u. (C. Froese Fischer, 1977)
###############################################################################
#       Roothaan parameters for Ca(3P) in symmetry C3v:
#        a = 1      b = 2
###############################################################################
#
*
ca SV
# ca    (14s8p) / [5s2p]     {63311/53}
# optimized for atomic ground state Ca(1S)
# SCF energy is     -676.6600696944 a.u. (virial theorem =  2.000000001)
# H. Horn, Feb. 92
*
   6  s
  35138.713929      .39482520740E-02
  5276.4111348      .30234243552E-01
  1200.4692589      .14952019681
  338.71810542      .51597345713
  109.85385922      1.0339510296
  37.608880299      .76937933526
   3  s
  73.107977555     -.28268525011
  8.2407705688      1.6796092142
  3.2959812993      1.2803766016
   3  s
  5.2341800914     -.76868604561E-02
  .84187220515      .25382375978E-01
  .36510294029      .16512171511E-01
   1  s
  .51222402884E-01  1.0000000000
   1  s
  .19825111408E-01  1.0000000000
   5  p
  413.11313893      .20327135354E-01
  96.935786224      .14730276362
  30.372154659      .54887167322
  10.684776830      1.0440659818
  3.8821258350      .68653490684
   3  p
  1.7993016295      .75410246871
  .69189056530      1.3409296599
  .26364024096      .56391989435
*
ca SVP
*
-> ca SV
-> ca P
*
ca SVDP
*
-> ca SV
-> ca DP
*
ca DZ
# ca    (14s9p) / [8s5p]     {62111111/33111}
# optimized for atomic ground state Ca(1S)
# SCF energy is     -676.7402559879 a.u. (virial theorem =  1.999999998)
# H. Horn, Feb. 92
*
   6  s
  202698.95519      .22296378333E-03
  30382.465915      .17293186572E-02
  6915.0833150      .90022631781E-02
  1959.0210984      .36669888420E-01
  640.93602075      .11940987210
  233.97696836      .29182526071
   2  s
  92.289198312      .40441527991
  37.254479906      .29631288855
   1  s
  9.1319843289      1.0000000000
   1  s
  3.8177857927      1.0000000000
   1  s
  1.0493475069      1.0000000000
   1  s
  .42865991519      1.0000000000
   1  s
  .62822638980E-01  1.0000000000
   1  s
  .26016237865E-01  1.0000000000
   3  p
  1019.7607638     -.20598575277E-02
  241.59630759     -.16650079815E-01
  77.637012084     -.77764602312E-01
   3  p
  29.115419425     -.24180561237
  11.762593591     -.43257798682
  4.9228924219     -.36732481536
   1  p
  1.9223257245      1.0000000000
   1  p
  .75796196942      1.0000000000
   1  p
  .28430199095      1.0000000000
*
ca DZP
*
-> ca DZ
-> ca P
*
ca DZDP
*
-> ca DZ
-> ca DP
*
ca P
# additional p-GTO, steeper one of DP
# Ref.: Wachters, JCP, 52 (1970), 1033
*
   1  p
  .074979   1.000000
*
ca DP
# two additional p-GTOs
# Ref.: Wachters, JCP, 52 (1970), 1033
*
   1  p
  .074979   1.000000
   1  p
  .026927   1.000000
*
ca SV.3P
# ca    (14s10p) / [5s4p]     {63311/5311}
# 3P state, i.e. [Ar]4s(1)4p(1)
# SCF energy is     -676.6224552384 a.u.  (virial theorem =  2.000000005)
# A. Schaefer, Feb. 92
*
   6  s
  35138.604370      .39837348749E-02
  5276.3994055      .30505832352E-01
  1200.4677556      .15086181238
  338.71754528      .52058926003
  109.85043837      1.0432316756
  37.607346892      .77621859140
   3  s
  73.113489509     -.28407835353
  8.2384019932      1.6876742467
  3.2932359475      1.2851255466
   3  s
  5.2353278804     -.81591477947E-02
  .83938033501      .26744145204E-01
  .35995617403      .16832096281E-01
   1  s
  .52500407826E-01  1.0000000000
   1  s
  .22053444538E-01  1.0000000000
   5  p
  418.52811717      .20417087356E-01
  98.226828723      .14827407267
  30.790959760      .55519398682
  10.844527483      1.0656794846
  3.9530250982      .71773226575
   3  p
  1.8491173472      .72751385720
  .74455950264      1.3117142515
  .30986916903      .69350048785
   1  p
  .84497700379E-01  1.0000000000
   1  p
  .31257222377E-01  1.0000000000
*
ca DZ.3P
# ca    (14s11p) / [8s7p]     {62111111/3311111}
# 3P state, i.e. [Ar]4s(1)4p(1)
# SCF energy is     -676.7016404027 a.u. (virial theorem =  2.000000001)
# A. Schaefer, March 92
*
   6  s
  202710.68988      .22636703292E-03
  30384.245500      .17557136054E-02
  6915.4631224      .91397098402E-02
  1959.1275563      .37229609182E-01
  640.96892194      .12123320950
  233.98294653      .29629134902
   2  s
  92.287933884      .41082273341
  37.252758641      .30095999434
   1  s
  9.1337932047      1.0000000000
   1  s
  3.8190724832      1.0000000000
   1  s
  1.0516528978      1.0000000000
   1  s
  .43090031483      1.0000000000
   1  s
  .65505942054E-01  1.0000000000
   1  s
  .30343500696E-01  1.0000000000
   3  p
  1042.2268492     -.20867743078E-02
  247.00013502     -.16887961385E-01
  79.501385086     -.78908581832E-01
   3  p
  29.927328445     -.24434764378
  12.161562975     -.44262604905
  5.1278066635     -.39303170778
   1  p
  2.0247905313      1.0000000000
   1  p
  .84888129772      1.0000000000
   1  p
  .34201895486      1.0000000000
   1  p
  .81797102534E-01  1.0000000000
   1  p
  .29486269365E-01  1.0000000000
*
###############################################################################
# atomic SCF calculation of --->  Ca(1S) 14s9p  <---
# SCF energy is     -676.7492640727 a.u. (virial theorem =  2.000000000)
# derived from wachters 14s9p by reoptimization
# REF.:       a.j.h. wachters, J.C.P. vol. 52, no.3, 1970, p. 1034
# original basis  E(1S) = -676.748600434 a.u. (virial theorem =  1.999992752)
# H. Horn, Feb. 92
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    189993.98682      .22146466278E-03  .64532561461E-04  .22228599761E-04
#    28479.883503      .17184383709E-02  .49665821820E-03  .17170025501E-03
#    6482.2646801      .89242704646E-02  .26284962235E-02  .90454197842E-03
#    1835.7567098      .36305133752E-01  .10669370974E-01  .37035707122E-02
#    598.67644588      .11763348753      .37138912467E-01  .12837858119E-01
#    215.86384156      .28606882433      .98052235298E-01  .34756648471E-01
#    84.003845716      .42261056091      .20343985241      .73032984426E-01
#    34.221763918      .25770650036      .15241236907      .60990215556E-01
#    10.023906644      .23909826828E-01 -.48289356110     -.24299341013
#    4.0553275528     -.49489708133E-02 -.62918025839     -.48696908325
#    1.0196263812      .17155040023E-02 -.61593513254E-01  .56580992208
#    .42640708471     -.89098939304E-03  .14791265317E-01  .65511488971
#    .63308903284E-01  .24490388971E-03 -.36101009068E-02  .26460634425E-01
#    .26268976085E-01 -.12376554551E-03  .17925620353E-02 -.99908498399E-02
#  eigenvalue       -149.3613693       -16.8210000        -2.2444052
#  occupation          2.0000000         2.0000000         2.0000000
#                         4s
#                     -.52994299602E-05
#                     -.41052599481E-04
#                     -.21538012722E-03
#                     -.88705178454E-03
#                     -.30538778228E-02
#                     -.83648535136E-02
#                     -.17385185879E-01
#                     -.15131285913E-01
#                      .62009715927E-01
#                      .12590184737
#                     -.17356795069
#                     -.37782294488
#                      .65940784117
#                      .49049647949
#  eigenvalue          -.1952625
#  occupation          2.0000000
#                         2p                3p
#    1061.0669784     -.20168850367E-02 -.66062830620E-03
#    251.23519173     -.16401274023E-01 -.53688552337E-02
#    80.468026651     -.77729293065E-01 -.26214819981E-01
#    29.917880954     -.23533100152     -.81580231659E-01
#    11.964293517     -.42659162283     -.15951106165
#    4.9625392836     -.36996018407     -.12589149031
#    1.8850378554     -.75252628536E-01  .26511483330
#    .75368473907      .49138131478E-02  .59818229988
#    .28363984372     -.16544750820E-02  .29298564627
#  eigenvalue        -13.6277555        -1.3398417
#  occupation      3 * 2.0000000     3 * 2.0000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef    definitions=  1
1S(DZ)   basis=ca DZ
$ehtao
*
1S(DZ)   ehtdata   (4d20.14)
# SCF energy is     -676.7402559879 a.u.
#
     1  s      eigenvalue=-.14936143935251D+03   nsaos=8
 .38465362431969D+00 .68614797779809D+00 .31093458646744D-01-.10085047116225D-01
 .37079970830732D-02-.17623289192862D-02 .48596319366619D-03-.24604681160411D-03
     2  s      eigenvalue=-.16818757548728D+02   nsaos=8
 .12118411277919D+00 .34485400954225D+00-.53764739934681D+00-.56336935151019D+00
-.52304994751219D-01 .10347985443998D-01-.25818698002991D-02 .12838289508014D-02
     3  s      eigenvalue=-.22439704960253D+01   nsaos=8
 .42093452509417D-01 .12767664326642D+00-.27386876465349D+00-.46182558002983D+00
 .56735413812943D+00 .66810336763056D+00 .26207734982958D-01-.98951180244558D-02
     4  s      eigenvalue=-.19524406319691D+00   nsaos=8
-.10056152871786D-01-.30808436818099D-01 .69689273461936D-01 .11986552528053D+00
-.17281733443066D+00-.38185190296037D+00 .66814844103585D+00 .48125483175530D+00
     1  p      eigenvalue=-.13628535450378D+02   nsaos=5
 .94804148318148D-01 .91889674973308D+00-.74912868618457D-01 .36598415520409D-02
-.13657721146967D-02
     2  p      eigenvalue=-.13399654223312D+01   nsaos=5
-.31210363952588D-01-.33147398943297D+00-.26374474474065D+00-.60191682717168D+00
-.29471221739157D+00
$end 

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Modified: Thu Sep 24 14:20:36 1998 GMT
Page accessed 5041 times since Thu Jun 3 00:08:28 1999 GMT