The text file is also avilable here


# RCS #####################################################################
# $Id: s,v 1.4 1992/08/27 16:30:53 ansgar Exp $  
# $Log: s,v $
# Revision 1.4  1992/08/27  16:30:53  ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.3  1992/08/14  11:27:35  chris
# comments to additional d-GTO
#
# Revision 1.2  1992/08/12  14:22:04  chris
# Polarisationsfunktionen SVP, DZP, TZP
#
# Revision 1.1  1992/04/28  11:06:56  cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
#                   BASIS SET LIBRARY FOR SULFUR
#                         (fully optimized)
#
###############################################################################
#       HF limit : E(3P) = -397.50490 a.u. (C. Froese Fischer, 1977)
###############################################################################
#       Roothaan parameters for S(3P) in symmetry I:
#        a = 15/16      b = 9/8
###############################################################################
#
*
s SV
# s     (10s7p) / [4s3p]     {5311/511}
# SCF energy is     -397.36223459768 a.u.  (virial theorem =  2.000000000)
# A. Schaefer, Jan. 92
*
   5  s
  9184.9303010     -.22294387756E-02
  1381.5105503     -.16683029937E-01
  313.87147580     -.75262436116E-01
  88.053870623     -.19376827038
  27.039914905     -.17718020803
   3  s
  45.648731303     -.10736062573
  4.9664522326      .65066293018
  2.0116242047      .59712155354
   1  s
  .35661077013      1.0000000000
   1  s
  .13507221477      1.0000000000
   5  p
  261.98233439     -.92729929822E-02
  61.306894736     -.66547669241E-01
  19.103729887     -.24828595903
  6.6567720378     -.48703847402
  2.3959635161     -.39337850312
   1  p
  .61776161679      1.0000000000
   1  p
  .16993376871      1.0000000000
*
s SVP
*
-> s SV
-> s P
*
s DZ
# s     (11s7p) / [6s4p]     {521111/4111}
# SCF energy is     -397.4662309332 a.u. (virial theorem =  2.000000001)
# H. Horn, Aug. 91
*
   5  s
  49931.306      .63274501E-03
  7490.2711      .48858645E-02
  1705.1055      .24971982E-01
  483.47884      .95454085E-01
  158.90589      .26010998
   2  s
  58.413186      .46095982
  22.841767      .31306229
   1  s
  5.3498518      1.0000000
   1  s
  2.0927789      1.0000000
   1  s
  .44225000      1.0000000
   1  s
  .15874342      1.0000000
   4  p
  253.96442      .98390160E-02
  59.394576      .70241814E-01
  18.493871      .25887557
  6.4332816      .49717317
   1  p
  2.3192912      1.0000000
   1  p
  .57410823      1.0000000
   1  p
  .16151193      1.0000000
*
s DZP
*
-> s DZ
-> s P
*
s TZ
# s     (12s9p) / [7s5p]     {5121111/51111}
# SCF energy is     -397.4966169684 a.u.  (virial theorem =  2.000000007)
# H. Horn, Sep. 91
*
   5  s
  103953.95      .24742717E-03
  15583.786      .19177683E-02
  3546.1293      .99609995E-02
  1002.6808      .40386429E-01
  324.90288      .13067523
   1  s
  115.51225      1.0000000
   2  s
  44.528210      .50403551
  18.397892      .23068051
   1  s
  5.5100683      1.0000000
   1  s
  2.1259867      1.0000000
   1  s
  .43691893      1.0000000
   1  s
  .15730851      1.0000000
   5  p
  606.69367      .23229645E-02
  143.50696      .18570532E-01
  45.746160      .86032740E-01
  16.872912      .25248431
  6.6399196      .44632742
   1  p
  2.6727135      1.0000000
   1  p
  1.0000089      1.0000000
   1  p
  .35438942      1.0000000
   1  p
  .11671305      1.0000000
*
s TZP
*
-> s TZ
-> s P
*
s P
# additional d-GTO
# Ref.: R. Ahlrichs 13.08.92, old library.
*
  1  d
  .55  1.00
*
s (13s10p)[8s6p]
# s     (13s10p) / [8s6p]     {61111111/511111}
# SCF energy is     -397.5008392148 a.u. (virial theorem =  2.000000000)
# H. Horn, Oct. 91
*
   6  s
  275780.01573      .13522217488E-03
  41318.995302      .10502988396E-02
  9402.7101710      .55006101473E-02
  2660.7021742      .22922075366E-01
  863.98572134      .80523808598E-01
  306.84579591      .23892381395
   1  s
  115.46873239      1.0000000000
   1  s
  45.823509206      1.0000000000
   1  s
  19.014246856      1.0000000000
   1  s
  5.7318143914      1.0000000000
   1  s
  2.1808367072      1.0000000000
   1  s
  .43233210800      1.0000000000
   1  s
  .15681760462      1.0000000000
   5  p
  987.55209713      .10198212365E-02
  234.02277798      .84992567566E-02
  75.252438167      .42362047648E-01
  28.127978398      .14423935742
  11.437765616      .32391602156
   1  p
  4.8115564607      1.0000000000
   1  p
  2.0447364840      1.0000000000
   1  p
  .72077991729      1.0000000000
   1  p
  .27463707772      1.0000000000
   1  p
  .98587340347E-01  1.0000000000
*
###############################################################################
# atomic SCF calculation of --->  S(3P) 10s7p  <---
# SCF energy is     -397.4576336587 a.u. (virial theorem =  2.000000000)
# A. Schaefer, Jan. 92
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    25262.415385     -.15635814853E-02  .43458735681E-03  .12610050409E-03
#    3792.9085544     -.11995987810E-01  .33085975380E-02  .96151212182E-03
#    863.16437876     -.59434495563E-01  .17128236960E-01  .49807489569E-02
#    243.71754181     -.20811272608      .62671245837E-01  .18387195886E-01
#    78.574867375     -.44746597017      .17453849509      .52076494209E-01
#    27.253505839     -.39012425022      .21382648735      .67498877143E-01
#    6.1005942034     -.43027539618E-01 -.44749161213     -.17440498207
#    2.3207159993      .11758106326E-01 -.66161046586     -.41641037108
#    .43815045772     -.34771598204E-02 -.50060882109E-01  .59956445806
#    .16176537075      .15206439059E-02  .13161118022E-01  .58234143034
#  eigenvalue        -91.9899388        -8.9962693         -.8744523
#  occupation          2.0000000         2.0000000         2.0000000
#                         2p                3p
#    249.48474124      .98335517764E-02 -.24698890989E-02
#    58.333750380      .69800748255E-01 -.18565084991E-01
#    18.163743219      .25526074645     -.66459806567E-01
#    6.3240929326      .48024539565     -.14506770805
#    2.2883006063      .36667206920     -.63619693116E-01
#    .55069771363      .34605458460E-01  .51581353538
#    .15716725690     -.48758692558E-02  .60976089383
#  eigenvalue         -6.6737954         -.4317057
#  occupation      3 * 2.0000000     3 * 1.3333333
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  S(3P) 11s7p (uncontracted) <---
# SCF energy is     -397.4731640209 a.u. (virial theorem =  2.000000000)
# derived from Huzinaga 11s/7p     E(3P)= -397.46860
# H. Horn, Aug. 91
###############################################################################
#    exponents        coefficients
#                      1s             2s             3s
#    56112.173      .57901997E-03 -.15917588E-03  .46218122E-04
#    8416.6438      .44688080E-02 -.12483396E-02  .36175329E-03
#    1915.8107      .22935737E-01 -.63483062E-02  .18474866E-02
#    542.32698      .88620581E-01 -.26088087E-01  .75818347E-02
#    176.44094      .25296040     -.78714579E-01  .23220016E-01
#    63.173237      .44273344     -.18776372      .56200679E-01
#    23.851201      .31571488     -.17586525      .56547540E-01
#    5.9356866      .29690578E-01  .48143314     -.19066126
#    2.2503916     -.67659727E-02  .63575530     -.40552853
#    .43479452      .19657683E-02  .44342186E-01  .61818481
#    .15895848     -.84940866E-03 -.11093310E-01  .56787884
#  eigenvalue     -91.9972375     -8.9973703      -.8745628
#  occupation       2.0000000      2.0000000      2.0000000
#                      2p             3p
#    249.46136      .98351031E-02  .24703913E-02
#    58.331059      .69802153E-01  .18566186E-01
#    18.163905      .25526192      .66463229E-01
#    6.3237948      .48030467      .14509199
#    2.2879957      .36662954      .63583898E-01
#    .55057562      .34579266E-01 -.51603822
#    .15711452     -.48721578E-02 -.60955545
#  eigenvalue      -6.6741937      -.4317840
#  occupation    3 *2.0000000   3 *1.3333333
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  S(3P) 12s8p  (uncontracted)  <---
# SCF energy is     -397.4923172402 a.u. (virial theorem =  2.000000000)
# derived from Huzinaga 12s/8p E(3P)=-397.49101
# H. Horn, Aug. 91
###############################################################################
#    exponents        coefficients
#                      1s             2s             3s
#    111390.54     -.24596514E-03 -.68241527E-04 -.19773351E-04
#    16698.396     -.19080286E-02 -.52430592E-03 -.15249725E-03
#    3800.7801     -.98960616E-02 -.27781905E-02 -.80412659E-03
#    1076.4126     -.40090219E-01 -.11205697E-01 -.32722472E-02
#    351.04943     -.12831522     -.38784858E-01 -.11267890E-01
#    126.57233     -.30337148     -.99432497E-01 -.29614532E-01
#    49.312401     -.42187691     -.19982963     -.60011588E-01
#    20.165590     -.23102325     -.12354978     -.41379749E-01
#    5.7206402     -.17889403E-01  .51313322      .20743368
#    2.1822363      .29687013E-02  .60720174      .39289686
#    .43250054     -.84679417E-03  .39691687E-01 -.63343910
#    .15685142      .36673147E-03 -.94788708E-02 -.55633644
#  eigenvalue     -92.0008024     -9.0002851      -.8765965
#  occupation       2.0000000      2.0000000      2.0000000
#                      2p             3p
#    400.06298     -.44698188E-02  .11611710E-02
#    94.279802     -.34105105E-01  .86391858E-02
#    29.794255     -.14394674      .39010416E-01
#    10.790803     -.35317634      .93236190E-01
#    4.1321691     -.45849327      .14783419
#    1.6328545     -.20784098     -.28941884E-01
#    .47406071     -.10524168E-01 -.56047757
#    .14110954      .11843144E-03 -.53644049
#  eigenvalue      -6.6783764      -.4342370
#  occupation    3 *2.0000000   3 *1.3333333
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  S(3P) 12s9p  (uncontracted)  <---
# SCF energy is     -397.4981052966 a.u. (virial theorem =  2.000000000)
# derived from tzv basis set from hondo basis set library
# H. Horn, Aug. 91
###############################################################################
#    exponents        coefficients
#                      1s             2s             3s
#    111444.01      .24581790E-03 -.68200209E-04  .19767472E-04
#    16706.360      .19068952E-02 -.52399556E-03  .15244804E-03
#    3802.5859      .98902741E-02 -.27765267E-02  .80390696E-03
#    1076.9233      .40067444E-01 -.11199284E-01  .32711866E-02
#    351.22002      .12824792     -.38762403E-01  .11265290E-01
#    126.63277      .30327264     -.99393624E-01  .29608862E-01
#    49.333405      .42190741     -.19979118      .60024568E-01
#    20.172349      .23117093     -.12368462      .41416658E-01
#    5.7223279      .17910892E-01  .51288257     -.20732062
#    2.1829171     -.29725780E-02  .60743665     -.39321764
#    .43252161      .84797108E-03  .39760488E-01  .63392486
#    .15691932     -.36732345E-03 -.95083691E-02  .55590121
#  eigenvalue     -92.0023051     -9.0023525      -.8785306
#  occupation       2.0000000      2.0000000      2.0000000
#                      2p             3p
#    571.99692     -.24406273E-02 -.62459265E-03
#    135.24237     -.19394213E-01 -.49685329E-02
#    43.058775     -.88791000E-01 -.23327831E-01
#    15.846790     -.25453368     -.68495056E-01
#    6.2086160     -.43338542     -.12368515
#    2.4851794     -.35509713     -.97097054E-01
#    .86994518     -.62081181E-01  .22753375
#    .32360950      .50306933E-02  .56833400
#    .11023027     -.20991284E-02  .36786124
#  eigenvalue      -6.6808243      -.4365119
#  occupation    3 *2.0000000   3 *1.3333333
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  S(3P) 13s10p  (uncontracted)  <---
# SCF energy is     -397.5020804451 a.u. (virial theorem =  2.000000000)
# H. Horn, Oct. 91
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    175536.24593      .13946538839E-03  .38488029613E-04 -.11191786038E-04
#    26306.110280      .10821691924E-02  .29972539151E-03 -.86695250266E-04
#    5986.8696158      .56495533655E-02  .15637725024E-02 -.45602617144E-03
#    1695.0866345      .23236981580E-01  .65390488647E-02 -.18888587843E-02
#    552.41215540      .78336550898E-01  .22592599837E-01 -.66349902148E-02
#    198.75765740      .20841051108      .65725204800E-01 -.19096826566E-01
#    76.833421425      .38549007196      .14550744579     -.44189281609E-01
#    31.199297154      .36055160023      .20953963213     -.63273139106E-01
#    12.541332488      .88896528481E-01 -.15224347004E-01 -.31291962062E-03
#    4.9269909871     -.90737414730E-03 -.57573974978      .25179262371
#    1.9868223208      .15400784374E-02 -.51225285596      .34668780742
#    .43343414146     -.36293817364E-03 -.29136212023E-01 -.65148574211
#    .15496337633      .12403560286E-03  .58935783406E-02 -.54730789087
#  eigenvalue        -92.0033533        -9.0035841         -.8789460
#  occupation          2.0000000         2.0000000         2.0000000
#                         2p                3p
#    964.82947957     -.99654720032E-03  .25229781897E-03
#    228.63796091     -.82837520447E-02  .21359616473E-02
#    73.506408877     -.41155308714E-01  .10564318795E-01
#    27.478261570     -.13884369148      .37205478160E-01
#    11.178323043     -.30792477704      .82985977250E-01
#    4.7106524420     -.41935645452      .12560520511
#    2.0107893354     -.26398670294      .49116140267E-01
#    .72142307716     -.33463033805E-01 -.30763472166
#    .27430457344      .24675514039E-02 -.55024369368
#    .98433526148E-01 -.12001396549E-02 -.29804054403
#  eigenvalue         -6.6818560         -.4369130
#  occupation      3 * 2.0000000     3 * 1.3333333
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  S(3P) 15s12p  (uncontracted)  <---
# SCF energy is     -397.5042520829 a.u. (virial theorem =  2.000000000)
# H. Horn, Oct. 91
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    562582.94217     -.32555313078E-04  .90017817405E-05 -.26185194264E-05
#    84267.095293     -.25307878126E-03  .69810556228E-04 -.20193021597E-04
#    19177.573939     -.13278889689E-02  .36810370921E-03 -.10736268724E-03
#    5431.4887347     -.55703647034E-02  .15416098865E-02 -.44489641248E-03
#    1771.6941577     -.19825647440E-01  .55784236230E-02 -.16337982622E-02
#    639.46818436     -.60824663880E-01  .17418913790E-01 -.50255170371E-02
#    249.22540228     -.15563380911      .47912042901E-01 -.14209621025E-01
#    103.12848700     -.30556522792      .10630025611     -.31007817553E-01
#    44.772288583     -.37708168875      .18155411059     -.56949972141E-01
#    19.916090786     -.20537923809      .12725180387     -.37556793055E-01
#    7.2809413999     -.22684100997E-01 -.29165240922      .95847849298E-01
#    3.2736230089      .31727699227E-02 -.59270749689      .33296896054
#    1.5107815628     -.14392617139E-02 -.26814304144      .18684084288
#    .42276050040      .35478754300E-03 -.11777570612E-01 -.68826226218
#    .14997087473     -.98787815555E-04  .12710944537E-02 -.51743048263
#  eigenvalue        -92.0041644        -9.0040588         -.8792636
#  occupation          2.0000000         2.0000000         2.0000000
#                         2p                3p
#    2204.6101917      .23823840683E-03 -.60652832552E-04
#    522.43278113      .20696556363E-02 -.52854678519E-03
#    169.32765074      .11203451408E-01 -.28708598455E-02
#    64.176605416      .43929126070E-01 -.11402263305E-01
#    26.777252629      .12885459179     -.34192911470E-01
#    11.854802616      .26861316013     -.73440195767E-01
#    5.3915268953      .37823244601     -.10766585357
#    2.4887142591      .29752059422     -.88250293447E-01
#    1.1191956887      .78510982523E-01  .10726993467
#    .48549015863      .21171408959E-02  .40790458377
#    .20042374307      .14284334983E-02  .46946709976
#    .79533765190E-01 -.60361008823E-04  .18437210588
#  eigenvalue         -6.6822939         -.4371974
#  occupation      3 * 2.0000000     3 * 1.3333333
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  S(3P) 17s12p  (uncontracted)  <---
# SCF energy is     -397.5046815175 a.u. (virial theorem =  2.000000000)
# H. Horn, Dec. 91
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    1270412.8892     -.11767088246E-04 -.32488111050E-05 -.94244002602E-06
#    190248.86691     -.91478610166E-04 -.25288144514E-04 -.73479867664E-05
#    43295.712946     -.48090078640E-03 -.13278429052E-03 -.38492479722E-04
#    12262.870859     -.20257193592E-02 -.56141267850E-03 -.16328517509E-03
#    4000.3018780     -.73190096406E-02 -.20318761435E-02 -.58884200661E-03
#    1443.9455748     -.23300499900E-01 -.65664761140E-02 -.19144037896E-02
#    562.97248556     -.65386213610E-01 -.18870885059E-01 -.54824221580E-02
#    233.19475243     -.15614449910     -.48247255214E-01 -.14204454012E-01
#    101.32491421     -.29318563787     -.10291454702     -.30384383453E-01
#    45.698065556     -.36287914289     -.17126834669     -.52746873835E-01
#    20.935178681     -.21306938290     -.13905089435     -.43404131429E-01
#    8.4930847747     -.29497592983E-01  .18794285089      .63573721273E-01
#    3.9243860485      .23367218939E-02  .56930482455      .26672876467
#    1.7957844140     -.14676825526E-02  .38015206277      .30569026574
#    .60919510436      .53046321042E-03  .31060922568E-01 -.30544098858
#    .27452458848     -.26232607229E-03 -.50683426606E-02 -.65750811597
#    .11343611573      .76590425226E-04  .14587088398E-02 -.26366209790
#  eigenvalue        -92.0043547        -9.0042114         -.8794723
#  occupation          2.0000000         2.0000000         2.0000000
#                         2p                3p
#    2199.9011138     -.23912552864E-03  .60877435901E-04
#    521.31760981     -.20772032158E-02  .53048958599E-03
#    168.96427512     -.11242420571E-01  .28808235536E-02
#    64.036606202     -.44069933941E-01  .11439579955E-01
#    26.718584635     -.12918778608      .34282921336E-01
#    11.828061158     -.26910820167      .73583781632E-01
#    5.3779037411     -.37855928620      .10778350090
#    2.4814802434     -.29692134655      .87952556640E-01
#    1.1147920084     -.77860369925E-01 -.10852154793
#    .48449045691     -.20104787434E-02 -.40710442863
#    .20048959659     -.14434325199E-02 -.46896375910
#    .79450768068E-01  .61598018923E-04 -.18462286436
#  eigenvalue         -6.6824236         -.4373217
#  occupation      3 * 2.0000000     3 * 1.3333333
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef    definitions=  1
3P(DZ)   basis=s DZ
$ehtao
*
3P(DZ)   ehtdata   (4d20.14)
# SCF energy is     -397.4662309332 a.u.
#
     1  s      eigenvalue=-.91997297752309D+02   nsaos=6
-.37479949478043D+00-.69985244374715D+00-.25782231185276D-01 .69063387121075D-02
-.20190732960078D-02 .82710805357709D-03
     2  s      eigenvalue=-.89969033846875D+01   nsaos=6
-.11182184236625D+00-.32964106290515D+00 .54705703409337D+00 .56277151629950D+00
 .35240740994911D-01-.76363582805792D-02
     3  s      eigenvalue=-.87401010377670D+00   nsaos=6
-.32624276447071D-01-.10149437216510D+00 .22205697574990D+00 .37936994270185D+00
-.62526988868957D+00-.57151517552526D+00
     1  p      eigenvalue=-.66753206807013D+01   nsaos=4
-.71605670551261D+00-.37153571792361D+00-.36676874905650D-01 .48276568233414D-02
     2  p      eigenvalue=-.43097672444078D+00   nsaos=4
 .19883685240496D+00 .81352666007035D-01-.50299910763509D+00-.62908020374654D+00
$end 
back to up page