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# RCS #####################################################################
# $Id: kr,v 1.3 1992/08/27 16:30:53 ansgar Exp $  
# $Log: kr,v $
# Revision 1.3  1992/08/27  16:30:53  ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.2  1992/08/14  13:09:31  chris
# basissets SVP, DZP
#
# Revision 1.1  1992/04/28  11:06:32  cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
#                   BASIS SET LIBRARY FOR KRYPTON
#                         (fully optimized)
#
###############################################################################
#       HF limit : E(1S) = -2752.0550 a.u. (C. Froese Fischer, 1977)
###############################################################################
#
*
kr SV
# kr    (14s10p5d) / [5s4p2d]     {63311/5311/41}
# SCF energy is    -2751.6619907725 a.u. (virial theorem =  2.000000003)
*
   6  s
  120165.64875      .14294234496E-02
  18042.500169      .10959597020E-01
  4105.1800388      .54479647470E-01
  1159.4447248      .19081239122
  378.13810346      .39140445949
  130.67610045      .31007346689
   3  s
  250.96373353     -.11258604011
  30.265930380      .64816322524
  12.668110757      .44240238994
   3  s
  22.697940101     -.22391964908
  3.8673017398      .74060953026
  1.8013706671      .40803658445
   1  s
  .40308639136      1.0000000000
   1  s
  .15170527749      1.0000000000
   5  p
  1668.5736623      .86215009803E-02
  394.13862798      .65665506884E-01
  125.46644854      .26366576697
  45.704992729      .53867658574
  17.270133229      .36865167502
   3  p
  9.2699487770      .34346189015
  3.8364617719      .57784776196
  1.6467163312      .23075615197
   1  p
  .61479686489      1.0000000000
   1  p
  .18319467414      1.0000000000
   4  d
  115.55868603      .21945485333D-01
  33.477985864      .13211212879
  11.834450207      .36333306964
  4.3408254894      .49300484446
   1  d
  1.5079273157      .26676858913
*
kr SVP
*
-> kr SV
-> kr P
*
kr DZ
# kr    (14s11p5d) / [8s6p2d]     {62111111/331211/41}
# optimized for atomic ground state Kr(1S)
# SCF energy is    -2751.9286711260 a.u. (virial theorem =  1.999999999)
# H.Horn, Feb. 1992
*
   6  s
  684221.99700      .20938881047E-03
  102555.20043      .16243059281E-02
  23342.393775      .84608205581E-02
  6615.0835507      .34516931725E-01
  2169.3438677      .11254581180
  799.69607957      .27450858880
   2  s
  321.18212105      .33928755318
  131.90111670      .27359932213
   1  s
  33.536473012      1.0000000000
   1  s
  14.969888552      1.0000000000
   1  s
  5.3755395083      1.0000000000
   1  s
  2.2858479626      1.0000000000
   1  s
  .48690237132      1.0000000000
   1  s
  .18641011710      1.0000000000
   3  p
  4128.6993199     -.15636044631E-02
  980.47534405     -.12961443065E-01
  319.40135820     -.62464453956E-01
   3  p
  123.36181040     -.21245676823
  52.362318744     -.40604315810
  23.335425093     -.37652208104
   1  p
  10.340745051      1.0000000000
   2  p
  4.4694078019      .55671930670
  1.9177854904      .30604453289
   1  p
  .61259063615      1.0000000000
   1  p
  .18236405019      1.0000000000
   4  d
  115.56236667      .21944058194E-01
  33.477247149      .13211460240
  11.834799736      .36327650298
  4.3415492653      .49302860092
   1  d
  1.5081356984      1.0000000000
*
kr DZP
*
-> kr DZ
-> kr P
*
kr P
# additional d-GTO
# Ref.: PSD 16 (Huzinaga), p. 23
*
   1  d
   .443    1.000
*
kr (14s11p5d)[8s6p2d]
# kr    (14s11p5d) / [8s6p2d]     {62111111/611111/41}
# optimized for atomic ground state Kr(1S)
# SCF energy is    -2751.9082686186 a.u. (virial theorem =  2.000000000)
# H.Horn, Feb. 1992
*
   6  s
  684181.61414      .20842211969E-03
  102549.15226      .16168061095E-02
  23341.021942      .84217496643E-02
  6614.6958881      .34357444055E-01
  2169.2240088      .11202399038
  799.66348026      .27322439955
   2  s
  321.17748870      .33871323830
  131.90183348      .27314077026
   1  s
  33.537694812      1.0000000000
   1  s
  14.971413121      1.0000000000
   1  s
  5.3794374653      1.0000000000
   1  s
  2.2866996088      1.0000000000
   1  s
  .48428506860      1.0000000000
   1  s
  .18538578092      1.0000000000
   6  p
  4441.8786846     -.14121091131E-02
  1052.8396955     -.11843955728E-01
  339.64676644     -.59420941333E-01
  127.96734037     -.19583580943
  52.576303514     -.39163098946
  22.621402937     -.35659000040
   1  p
  9.4394116184      1.0000000000
   1  p
  3.9282865359      1.0000000000
   1  p
  1.6617769412      1.0000000000
   1  p
  .52287996919      1.0000000000
   1  p
  .16294553899      1.0000000000
   4  d
  115.54891022      .21949797036E-01
  33.474776188      .13214214647
  11.833103880      .36337319226
  4.3407081151      .49295841406
   1  d
  1.5079383956      1.0000000000
*
###############################################################################
# atomic SCF calculation of --->  Kr(1S) 14s11p5d  <---
# SCF energy is    -2751.9698549850 a.u. (virial theorem =  2.000000000)
# H.Horn, Feb.1992
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    681282.00272      .19696606157E-03  .62175956882E-04  .24918905299E-04
#    102115.77626      .15288270031E-02  .47945741653E-03  .19280843429E-03
#    23241.668898      .79507727627E-02  .25343021222E-02  .10149904720E-02
#    6581.5831219      .32495681098E-01  .10364174093E-01  .41859032702E-02
#    2146.3415911      .10672649605      .36352570073E-01  .14646343396E-01
#    774.32061688      .26757123033      .99374468040E-01  .41107303074E-01
#    301.66647337      .42018311617      .21406128053      .90395680654E-01
#    123.41086208      .28579770590      .18831638728      .89061123219E-01
#    38.567415357      .32245213599E-01 -.45838543043     -.29357474182
#    16.637315738     -.76824485647E-02 -.64656355558     -.57596791740
#    5.1987823898      .29391184503E-02 -.85656645981E-01  .49686303020
#    2.2948059971     -.14661728808E-02  .15611917311E-01  .76168576103
#    .48520923112      .41440663480E-03 -.36488876924E-02  .45325850354E-01
#    .18626850957     -.17200025159E-03  .15188090373E-02 -.10771870609E-01
#  eigenvalue       -520.1568748       -69.8936596       -10.8401409
#  occupation          2.0000000         2.0000000         2.0000000
#                         4s
#                     -.79309349238E-05
#                     -.61372710110E-04
#                     -.32306539645E-03
#                     -.13330356468E-02
#                     -.46672837736E-02
#                     -.13135318325E-01
#                     -.29034298735E-01
#                     -.29016931643E-01
#                      .10026737624
#                      .21038131837
#                     -.23325015254
#                     -.55464752450
#                      .69695920033
#                      .54080890526
#  eigenvalue         -1.1483527
#  occupation          2.0000000
#                         2p                3p                4p
#    4474.5238177     -.15193981717E-02 -.62074615869E-03 -.17008881733E-03
#    1060.6314864     -.12741495821E-01 -.52207773480E-02 -.14063436809E-02
#    342.22126652     -.63643572159E-01 -.26845085700E-01 -.73959280496E-02
#    129.00175926     -.20856019116     -.91580700489E-01 -.24825004184E-01
#    53.088004799     -.41224388474     -.19681693855     -.55715537403E-01
#    22.959584295     -.38781518373     -.16347779525     -.41214055451E-01
#    9.5073047182     -.10038313893      .27382095157      .87606031205E-01
#    4.0830444475      .25080423322E-02  .59816137798      .24405943177
#    1.7504367910     -.27139522684E-02  .27504307639      .29498801959E-01
#    .52918823591      .69775947084E-03  .12770118177E-01 -.60123071057
#    .16436861589     -.21074024242E-03 -.10133988704E-02 -.52547878960
#  eigenvalue        -63.0011463        -8.3229134         -.5195703
#  occupation      3 * 2.0000000     3 * 2.0000000     3 * 2.0000000
#                         3d
#    115.52544538     -.21955693291E-01
#    33.465230785     -.13216230253
#    11.830434062     -.36334948608
#    4.3397557572     -.49295848623
#    1.5075177526     -.26675444049
#  eigenvalue         -3.8115953
#  occupation      5 * 2.0000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef    definitions=  1
1S(DZ)   basis=kr DZ
$ehtao
*
1S(DZ)   ehtdata   (4d20.14)
# SCF energy is    -2751.9286711260 a.u.
#
     1  s      eigenvalue=-.52015312537666D+03   nsaos=8
 .36933635144058D+00 .69581158548288D+00 .40432822261984D-01-.16670485002370D-01
 .71472877778366D-02-.31190613223773D-02 .88558963030780D-03-.36646035753636D-03
     2  s      eigenvalue=-.69882264742765D+02   nsaos=8
 .12626988500078D+00 .37964554058455D+00-.56055301113758D+00-.53627243024398D+00
-.64377625403984D-01 .70165342898761D-02-.17669844545206D-02 .75248080491130D-03
     3  s      eigenvalue=-.10836105147812D+02   nsaos=8
 .51103769648310D-01 .16584295302989D+00-.36737874032986D+00-.51992984334396D+00
 .52668706016176D+00 .76434201724688D+00 .43736366659500D-01-.10112690443961D-01
     4  s      eigenvalue=-.11458450497054D+01   nsaos=8
-.16274912581721D-01-.53443432178711D-01 .12615887905400D+00 .19243086280554D+00
-.24409141119252D+00-.55796644219564D+00 .69605072579693D+00 .54339201700719D+00
     1  p      eigenvalue=-.63000574281761D+02   nsaos=6
-.80755993885542D-01-.89508049113075D+00 .10941987401834D+00 .39818448847773D-02
-.28899994007849D-03 .74975747023333D-04
     2  p      eigenvalue=-.83214809593102D+01   nsaos=6
 .33203135310173D-01 .41097823314428D+00 .22617285713993D+00 .87507030402421D+00
 .21102193884758D-01-.17452052098083D-02
     3  p      eigenvalue=-.51687272108885D+00   nsaos=6
-.89797656834538D-02-.11319300281914D+00-.82346208462342D-01-.30804810764928D+00
 .55857398768575D+00 .60271854618338D+00
     1  d      eigenvalue=-.38104800526990D+01   nsaos=2
 .84960685169643D+00 .26677586912916D+00
$end 
Modified: Fri May 13 21:28:55 1994 GMT
Page accessed 4019 times since Sun May 30 15:24:19 1999 GMT