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# RCS #####################################################################
# $Id: cl,v 1.5 1992/10/08 16:31:39 ansgar Exp $  
# $Log: cl,v $
# Revision 1.5  1992/10/08  16:31:39  ansgar
# basis 'cl (15s12p)[10s7p]' added
#
# Revision 1.4  1992/08/27  16:30:53  ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.3  1992/08/14  11:28:02  chris
# comments to additional d-GTO
#
# Revision 1.2  1992/08/12  14:28:21  chris
# Polarisationsfunktionen SVP, DZP, TZP
#
# Revision 1.1  1992/04/28  11:06:06  cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
#                   BASIS SET LIBRARY FOR CHLORINE
#                         (fully optimized)
#
###############################################################################
#       HF limit : E(2P) = -459.48207 a.u. (C. Froese Fischer, 1977)
###############################################################################
#       Roothaan parameters for Cl(2P) in symmetry I:
#        a = 24/25      b = 24/25
###############################################################################
#
*
cl SV
# cl    (10s7p) / [4s3p]     {5311/511}
# SCF energy is     -459.31519371363 a.u.  (virial theorem =  2.000000001)
# A. Schaefer, Jan. 92
*
   5  s
  10449.827566      .19708362484E-02
  1571.7365221      .14754727977E-01
  357.12065523      .66679112875E-01
  100.25185935      .17228924084
  30.812727554      .15883786100
   3  s
  51.923789434     -.10009298909
  5.7045760975      .60841752753
  2.3508376809      .54352153355
   1  s
  .44605124672      1.0000000000
   1  s
  .16848856190      1.0000000000
   5  p
  307.66790569     -.87801484118E-02
  72.102015515     -.63563355471E-01
  22.532680262     -.24016428276
  7.8991765444     -.47798866557
  2.8767268321     -.38515850005
   1  p
  .77459363955      1.0000000000
   1  p
  .21037699698      1.0000000000
*
cl SVP
*
-> cl SV
-> cl P
*
cl DZ
# cl    (11s7p) / [6s4p]     {521111/4111}
# SCF energy is     -459.4338276452 a.u. (virial theorem =  2.000000000)
# H. Horn, Aug. 91
*
   5  s
  56684.838      .68912930E-03
  8503.3349      .53215684E-02
  1935.7459      .27205430E-01
  548.95093      .10405530
  180.56372      .28378057
   2  s
  66.503343      .46220669
  26.074159      .31745467
   1  s
  6.1597909      1.0000000
   1  s
  2.4530894      1.0000000
   1  s
  .55026285      1.0000000
   1  s
  .19609318      1.0000000
   4  p
  293.05101      .10641518E-01
  68.618132      .76420111E-01
  21.418399      .28335382
  7.4912517      .54501469
   1  p
  2.7386125      1.0000000
   1  p
  .70840486      1.0000000
   1  p
  .19755060      1.0000000
*
cl DZP
*
-> cl DZ
-> cl P
*
cl TZ
# cl    (12s9p) / [7s5p]     {5121111/51111}
# SCF energy is     -459.4730301720 a.u. (virial theorem =  1.999999998)
# H. Horn, Sep. 91
*
   5  s
  117805.79      .24180754E-03
  17660.265      .18742680E-02
  4018.5973      .97362935E-02
  1136.2231      .39494746E-01
  368.12062      .12797166
   1  s
  130.86154      1.0000000
   2  s
  50.479011      .42874094
  20.916805      .19668493
   1  s
  6.3531388      1.0000000
   1  s
  2.4948014      1.0000000
   1  s
  .54335948      1.0000000
   1  s
  .19434366      1.0000000
   5  p
  681.06879      .23658930E-02
  161.11359      .18940717E-01
  51.386637      .87845134E-01
  18.958512      .25707435
  3.0035158      .37152361
   1  p
  7.4565293      1.0000000
   1  p
  1.0609361      1.0000000
   1  p
  .39452023      1.0000000
   1  p
  .13323279      1.0000000
*
cl TZP
*
-> cl TZ
-> cl P
*
cl P
# additional d-GTO
# Ref.: R. Ahlrichs 13.08.92, old library.
# depending on atomic charge, values down to 0.2 result in molecular
# optimization, e.g. for NanClm.
*
  1  d
  .65   1.00
*
cl (13s10p)[8s6p]
# cl    (13s10p) / [8s6p]     {61111111/511111}
# SCF energy is     -459.4773916374 a.u. (virial theorem =  2.000000001)
# H. Horn, Oct. 91
*
   6  s
  319768.12917      .14077924569E-03
  47908.979619      .10935033925E-02
  10902.338564      .57277566605E-02
  3085.0548754      .23881295509E-01
  1001.7669156      .84029783602E-01
  355.77320352      .25037715237
   1  s
  133.89468257      1.0000000000
   1  s
  53.141035054      1.0000000000
   1  s
  22.037683418      1.0000000000
   1  s
  6.6684151098      1.0000000000
   1  s
  2.5758319044      1.0000000000
   1  s
  .53658776971      1.0000000000
   1  s
  .19365420149      1.0000000000
   5  p
  1156.9470248      .10275737954E-02
  274.18526598      .85972178855E-02
  88.248074269      .43148628033E-01
  33.040813564      .14828111392
  13.473080046      .33708191401
   1  p
  2.4439377447      1.0000000000
   1  p
  5.6972339321      1.0000000000
   1  p
  .87616538766      1.0000000000
   1  p
  .33316503980      1.0000000000
   1  p
  .11861612358      1.0000000000
*
cl (15s12p)[10s7p]
# cl    (15s12p) / [10s7p]     {6111111111/6111111}
# SCF energy is     -459.4811379727 a.u. (virial theorem =  2.000000005)
# A. Schaefer, Oct. 92
*
   6  s
  676289.25094      .47334898425E-04
  101324.88467      .36772754301E-03
  23068.687407      .19293787738E-02
  6536.5232367      .80920534773E-02
  2132.1154941      .28916521073E-01
  767.86234910      .89772906465E-01
   1  s
  297.30653625      1.0000000000
   1  s
  121.83373439      1.0000000000
   1  s
  52.348889043      1.0000000000
   1  s
  23.047366903      1.0000000000
   1  s
  8.1455363849      1.0000000000
   1  s
  3.6536757267      1.0000000000
   1  s
  1.6859777627      1.0000000000
   1  s
  .51246386212      1.0000000000
   1  s
  .18196870061      1.0000000000
   6  p
  2951.9051373      .22902635547E-03
  699.16692379      .20017030645E-02
  226.97028383      .10972580760E-01
  86.287069203      .44060979798E-01
  36.068252927      .13543386980
  15.950825514      .30647157991
   1  p
  3.2630665314      1.0000000000
   1  p
  7.1919747202      1.0000000000
   1  p
  1.4294058648      1.0000000000
   1  p
  .63429790794      1.0000000000
   1  p
  .25838079656      1.0000000000
   1  p
  .99762752146E-01  1.0000000000
*
###############################################################################
# atomic SCF calculation of --->  Cl(2P) 10s7p  <---
# SCF energy is     -459.4261655801 a.u. (virial theorem =  2.000000000)
# A. Schaefer, Jan. 92
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    28824.376819     -.15449852999E-02 -.43570523768E-03  .13172078217E-03
#    4327.6215695     -.11855380874E-01 -.33196399102E-02  .10059840783E-02
#    984.84396517     -.58786754580E-01 -.17183858192E-01  .52046948337E-02
#    278.09663493     -.20632886955     -.63109692393E-01  .19324997057E-01
#    89.694142456     -.44585893813     -.17621207814      .54777356742E-01
#    31.140540710     -.39278650738     -.21884342441      .72485343752E-01
#    7.0824162276     -.44828489844E-01  .44114997135     -.18299935912
#    2.7411407391      .12448587277E-01  .66636925130     -.43452301978
#    .54422496622     -.36558872425E-02  .53028002806E-01  .60432643790
#    .19965706832      .15627314783E-02 -.12926598150E-01  .58826345035
#  eigenvalue       -104.8678159       -10.5979934        -1.0663714
#  occupation          2.0000000         2.0000000         2.0000000
#                         2p                3p
#    286.30823414      .98798300499E-02 -.26220313359E-02
#    67.027666303      .70377994951E-01 -.19839699543E-01
#    20.926626716      .25828048746     -.71238556218E-01
#    7.3310434925      .48277470234     -.15613806418
#    2.6964436979      .35754752595     -.57876757065E-01
#    .67565658895      .33412047907E-01  .53227854050
#    .19136617218     -.37923992444E-02  .59485854066
#  eigenvalue         -8.0619609         -.4987993
#  occupation      3 * 2.0000000     3 * 1.6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  Cl(2P) 11s7p (uncontracted)  <---
# SCF energy is     -459.4435040439 a.u. (virial theorem =  2.000000003)
# derived from Huzinaga, 11s7p, E(2P)=-459.43839
# Huzinaga default contraction        -459.417170
# H. Horn, Aug. 91
###############################################################################
#    exponents        coefficients
#                      1s             2s             3s
#    64129.274     -.57094303E-03 -.15931919E-03 -.48230913E-04
#    9618.9582     -.44069557E-02 -.12489572E-02 -.37702029E-03
#    2189.4776     -.22626946E-01 -.63585083E-02 -.19302259E-02
#    619.78672     -.87551132E-01 -.26137377E-01 -.79102625E-02
#    201.65385     -.25075205     -.79249669E-01 -.24413770E-01
#    72.215048     -.44181130     -.18963694     -.59116911E-01
#    27.280177     -.31905564     -.18097575     -.61197638E-01
#    6.8843790     -.31018103E-01  .47728534      .20129510
#    2.6543859      .72282635E-02  .63906158      .42223940
#    .54004089     -.20760744E-02  .46893833E-01 -.62334776
#    .19622694      .87787950E-03 -.10800212E-01 -.57374582
#  eigenvalue    -104.8759132    -10.5992072     -1.0665025
#  occupation       2.0000000      2.0000000      2.0000000
#                      2p             3p
#    286.28213     -.98813416E-02  .26225337E-02
#    67.024467     -.70379850E-01  .19840851E-01
#    20.926690     -.25828247      .71241950E-01
#    7.3306981     -.48282989      .15616129
#    2.6960961     -.35750648      .57838758E-01
#    .67552120     -.33388136E-01 -.53247333
#    .19130675      .37891601E-02 -.59467734
#  eigenvalue      -8.0623670      -.4988855
#  occupation    3 *2.0000000   3 *1.6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  Cl(2P) 12s9p (uncontracted)  <---
# SCF energy is     -459.4743676275 a.u. (virial theorem =  1.999999999)
# derived from Huzinaga, 12s9p, E(2P)=-459.47406
# Huzinaga default contraction        -459.471588
# H. Horn, Aug. 91
###############################################################################
#    exponents        coefficients
#                      1s             2s             3s
#    128308.04     -.24016673E-03  .67614305E-04  .20418709E-04
#    19234.214     -.18631796E-02  .51966784E-03  .15766627E-03
#    4377.9410     -.96664168E-02  .27531159E-02  .83019373E-03
#    1239.8629     -.39199771E-01  .11120493E-01  .33891202E-02
#    404.36619     -.12583100      .38552602E-01  .11664788E-01
#    145.80997     -.29947724      .99528732E-01  .30977909E-01
#    56.802018     -.42224181      .20153391      .63018867E-01
#    23.214825     -.23702067      .13025890      .46005925E-01
#    6.6447434     -.19087490E-01 -.50938358     -.21928893
#    2.5753355      .33208096E-02 -.61081667     -.40894883
#    .53693822     -.92142048E-03 -.42176112E-01  .63921893
#    .19377039      .39295901E-03  .92493121E-02  .56165576
#  eigenvalue    -104.8821014    -10.6054342     -1.0717356
#  occupation       2.0000000      2.0000000      2.0000000
#                      2p             3p
#    661.16978     -.24167681E-02  .65538662E-03
#    156.37946     -.19292140E-01  .52155918E-02
#    49.857926     -.88771875E-01  .24764768E-01
#    18.390357     -.25606139      .72834524E-01
#    2.9227332     -.35035480      .94824067E-01
#    7.2375640     -.43646904      .13386838
#    1.0223059     -.58586209E-01 -.26209775
#    .38214228      .45775570E-02 -.56397113
#    .13040929     -.22665932E-02 -.34202046
#  eigenvalue      -8.0704237      -.5053848
#  occupation    3 *2.0000000   3 *1.6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  Cl(2P) 13s10p (uncontracted)  <---
# SCF energy is     -459.4788055320 a.u. (virial theorem =  2.000000000)
# H. Horn, Oct. 91
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    203369.56863      .13519720432E-03 -.37858794208E-04  .11476920756E-04
#    30476.818106      .10490805245E-02 -.29493389163E-03  .88883988652E-04
#    6936.0746484      .54782474635E-02 -.15382940535E-02  .46780294458E-03
#    1963.8776067      .22548130850E-01 -.64402967904E-02  .19377812747E-02
#    640.05915673      .76185964184E-01 -.22270569496E-01  .68234237949E-02
#    230.36831112      .20372595936     -.65125364271E-01  .19706585984E-01
#    89.136321762      .38099634656     -.14501062541      .46007431942E-01
#    36.293733243      .36480163125     -.21312078495      .66988312705E-01
#    14.803569016      .95866313512E-01  .38265054838E-02  .49490971237E-02
#    5.7790976475     -.25944485988E-04  .57409095671     -.26665610620
#    2.3533672469      .13697742631E-02  .51930667534     -.36047184904
#    .53592417707     -.34580732813E-03  .31463282407E-01  .65901630094
#    .19092483973      .10854729432E-03 -.57923948930E-02  .55028147220
#  eigenvalue       -104.8831964       -10.6066609        -1.0721874
#  occupation          2.0000000         2.0000000         2.0000000
#                         2p                3p
#    1109.0324349      .99595596421E-03 -.26653555043E-03
#    262.83044701      .82972461433E-02 -.22636906670E-02
#    84.563266652      .41403771245E-01 -.11245365486E-01
#    31.661267344      .14012723498     -.39820463375E-01
#    12.914000252      .31155274774     -.89185348267E-01
#    2.3643450454      .25537970712     -.41687632175E-01
#    5.4748732936      .42048970253     -.13479560769
#    .86952163828      .31610732640E-01  .33097461965
#    .33043755975     -.14912541434E-02  .54326797001
#    .11786094216      .12169130380E-02  .28304316172
#  eigenvalue         -8.0714701         -.5058317
#  occupation      3 * 2.0000000     3 * 1.6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  Cl(2P) 14s11p  <---
# SCF energy is     -459.4806058648 a.u. (virial theorem =  2.000000000)
# H. Horn, Oct. 91
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    355032.84725     -.67416715478E-04  .18885253279E-04 -.56992526068E-05
#    53190.431691     -.52359089603E-03  .14702804965E-03 -.44637949471E-04
#    12105.233980     -.27434977411E-02  .76969512861E-03 -.23169929298E-03
#    3428.0281813     -.11422769710E-01  .32370987517E-02 -.98636188415E-03
#    1117.8168068     -.39908289175E-01  .11458636022E-01 -.34459339913E-02
#    403.04166513     -.11618490326      .35159602748E-01 -.10821677076E-01
#    156.57535351     -.26471231930      .88535092274E-01 -.26864034344E-01
#    64.302790024     -.39885836975      .17406054887     -.56106078143E-01
#    27.167121975     -.28011740545      .17720337387     -.55873615963E-01
#    9.7189323385     -.41787412475E-01 -.18493225375      .58452524506E-01
#    4.4429202798      .65854790259E-02 -.59830260440      .32497438397
#    1.9977723736     -.26044199592E-02 -.36030707807      .25661877964
#    .52744034567      .63292762550E-03 -.18763342923E-01 -.68572109510
#    .18662206941     -.19080662273E-03  .24017186215E-02 -.52962610142
#  eigenvalue       -104.8838117       -10.6070798        -1.0724596
#  occupation          2.0000000         2.0000000         2.0000000
#                         2p                3p
#    1683.2558598      .48391768857E-03  .13094471330E-03
#    398.98582632      .41397714674E-02  .11138966303E-02
#    128.98233972      .21646348610E-01  .59203976482E-02
#    48.636314884      .80184658122E-01  .22127928120E-01
#    20.147199174      .20920605408      .60245091702E-01
#    3.9239708858      .37062283287      .12226876901
#    8.7700478718      .36365174489      .10650862499
#    1.7718127184      .14705769934     -.37742163102E-01
#    .72095507552      .11077856773E-01 -.38599847651
#    .28372535052      .10959517409E-02 -.50686585154
#    .10617727263      .35738849016E-03 -.22719459535
#  eigenvalue         -8.0718315         -.5060831
#  occupation       3 *2.0000000      3 *1.6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  Cl(2P) 15s12p (uncontracted)  <---
# SCF energy is     -459.4813435423 a.u. (virial theorem =  2.000000000)
# H. Horn, Oct. 91
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    473291.27831     -.47069470592E-04 -.13206155078E-04 -.39976618133E-05
#    70899.529718     -.36580907744E-03 -.10244531107E-03 -.30972460252E-04
#    16135.358627     -.19179106807E-02 -.53961350825E-03 -.16347067766E-03
#    4569.5086977     -.80219969484E-02 -.22580715851E-02 -.68266057338E-03
#    1490.2025896     -.28319519573E-01 -.81241927765E-02 -.24670721812E-02
#    537.53183316     -.85002358155E-01 -.25077518347E-01 -.76099888213E-02
#    209.12297856     -.20675818006     -.66859899083E-01 -.20555786713E-01
#    86.225453987     -.36199321286     -.13930368608     -.43327142495E-01
#    37.176721419     -.34531005898     -.19923275556     -.65218522984E-01
#    16.358976744     -.10928410372     -.30294478666E-01 -.93022851327E-02
#    6.4747572404     -.42353254502E-02  .48644599466      .19815023209
#    2.7581921486     -.84265850643E-03  .57272913750      .40823507224
#    1.0383740551      .27092915778E-03  .86872352576E-01 -.46646258750E-01
#    .44437983526     -.95471742685E-04 -.67331952946E-02 -.73048062727
#    .16542296984      .37283906120E-04  .20988112065E-02 -.41126399090
#  eigenvalue       -104.8840775       -10.6072547        -1.0727784
#  occupation          2.0000000         2.0000000         2.0000000
#                         2p                3p
#    2509.0535788     -.24208982234E-03  .65270809436E-04
#    594.56275453     -.21051427900E-02  .56765927079E-03
#    192.72533408     -.11418198396E-01  .31002747015E-02
#    73.081072103     -.44907421050E-01  .12320879205E-01
#    30.521727388     -.13184842681      .37181643937E-01
#    13.530274014     -.27465836938      .79584026918E-01
#    2.8543379490     -.28907195057      .84601082593E-01
#    6.1675635823     -.38333718795      .11749674804
#    1.2703811524     -.68964347714E-01 -.14360851635
#    .55936072016     -.11061878765E-02 -.42330646376
#    .23341549153     -.18477779189E-02 -.44331118710
#    .92989883876E-01 -.88562326873E-05 -.16534644042
#  eigenvalue         -8.0720447         -.5062984
#  occupation      3 * 2.0000000     3 * 1.6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  Cl(2P) 17s12p (uncontracted)  <---
# SCF energy is     -459.4818280009 a.u. (virial theorem =  2.000000000)
# H. Horn, Dec. 91
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    1464486.8913      .11478257194E-04  .32162801285E-05  .97239069407E-06
#    219311.08118      .89234299775E-04  .25032224190E-04  .75808669515E-05
#    49909.480986      .46911086186E-03  .13146478878E-03  .39718465075E-04
#    14136.135191      .19762446133E-02  .55575002539E-03  .16846863699E-03
#    4611.3879233      .71419937783E-02  .20123493938E-02  .60780011958E-03
#    1664.5210839      .22753219445E-01  .65048384218E-02  .19766798470E-02
#    648.97492374      .63959782953E-01  .18728641083E-01  .56713257323E-02
#    268.83478421      .15331059238      .48007920800E-01  .14735989716E-01
#    116.83041835      .28986952417      .10306323292      .31733949149E-01
#    52.704804529      .36348071452      .17286171784      .55569004408E-01
#    24.164751660      .21854654912      .14470881768      .47264053623E-01
#    9.8896423203      .31671108829E-01 -.17957101894     -.63352875384E-01
#    4.6146024914     -.25578069997E-02 -.57038798321     -.28318685877
#    2.1324685426      .15573820881E-02 -.38551255867     -.31742718818
#    .75320860164     -.58124820698E-03 -.33675995472E-01  .31388832868
#    .33676302075      .26638984314E-03  .43910371603E-02  .66494210201
#    .13845347706     -.78633852331E-04 -.14178904349E-02  .25989712419
#  eigenvalue       -104.8843196       -10.6073995        -1.0728531
#  occupation          2.0000000         2.0000000         2.0000000
#                         2p                3p
#    2507.0476534     -.24242618410E-03 -.65363152762E-04
#    594.08957044     -.21079961749E-02 -.56841722566E-03
#    192.57277919     -.11432693869E-01 -.31043088825E-02
#    73.024315623     -.44956698060E-01 -.12334276936E-01
#    30.498422933     -.13197476145     -.37219643748E-01
#    13.517687517     -.27493639225     -.79663018166E-01
#    2.8508960810     -.28871943885     -.84355612813E-01
#    6.1603434954     -.38347236372     -.11757039418
#    1.2685719279     -.68737100280E-01  .14389832521
#    .55940467886     -.10720890064E-02  .42252495118
#    .23364878966     -.18551842342E-02  .44351523799
#    .92979247721E-01 -.84212983925E-05  .16563454598
#  eigenvalue         -8.0721369         -.5063481
#  occupation      3 * 2.0000000     3 * 1.6666667
##############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef    definitions=  1
2P(DZ)   basis=cl DZ
$ehtao
*
2P(DZ)   ehtdata   (4d20.14)
# SCF energy is     -459.4338276452 a.u.
#
     1  s      eigenvalue=-.10487598961575D+03   nsaos=6
 .37314139705779D+00 .70084996206438D+00 .26832911013659D-01-.74859306667440D-02
 .21791530564408D-02-.86647797111483D-03
     2  s      eigenvalue=-.10598689243062D+02   nsaos=6
 .11302100458101D+00 .33516804383092D+00-.55028584505558D+00-.55884031504767D+00
-.36840198182888D-01 .71203554762232D-02
     3  s      eigenvalue=-.10656788607094D+01   nsaos=6
 .34376167732526D-01 .10791314148930D+00-.23787712509686D+00-.39184538090137D+00
 .63134299679841D+00 .57807317351281D+00
     1  p      eigenvalue=-.80636426881117D+01   nsaos=4
-.72097222518534D+00-.36356876147243D+00-.35731475244404D-01 .37136376722339D-02
     2  p      eigenvalue=-.49763058927430D+00   nsaos=4
-.21285754850014D+00-.79487640294721D-01 .51856808710722D+00 .61684897352824D+00
$end 

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