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# RCS #####################################################################
# $Id: ar,v 1.5 1993/05/18 07:46:36 ansgar Exp $  
# $Log: ar,v $
# Revision 1.5  1993/05/18  07:46:36  ansgar
# TZ basis with correct contraction pattern added
#
# Revision 1.4  1992/08/27  16:30:53  ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.3  1992/08/14  11:28:27  chris
# comments to additional d-GTO
#
# Revision 1.2  1992/08/12  14:34:29  chris
# Polarisationsfunktionen SVP, DZP, TZP
#
# Revision 1.1  1992/04/28  11:00:29  cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
#                   BASIS SET LIBRARY FOR ARGON
#                         (fully optimized)
#
###############################################################################
#       HF limit : E(1S) = -526.81751 a.u. (C. Froese Fischer, 1977)
###############################################################################
#
*
ar SV
# ar    (10s7p) / [4s3p]     {5311/511}
# SCF energy is     -526.6233849100 a.u. (virial theorem =  1.999999999)
# A. Schaefer, Jan. 92
*
   5  s
  11797.119765      .20214479973E-02
  1774.3522753      .15139852688E-01
  403.18875733      .68525400873E-01
  113.24933999      .17762929207
  34.835298193      .16496495001
   3  s
  58.614775042     -.10343394000
  6.4922045078      .63133365899
  2.7117014403      .54887572301
   1  s
  .54412974538      1.0000000000
   1  s
  .20517411136      1.0000000000
   5  p
  356.28707256     -.87321783271E-02
  83.593132866     -.63680317444E-01
  26.186704029     -.24311906886
  9.2257275925     -.48956069653
  3.3922754954     -.39229190040
   1  p
  .94740534010      1.0000000000
   1  p
  .25659135062      1.0000000000
*
ar SVP
*
-> ar SV
-> ar P
*
ar DZ
# ar    (11s7p) / [6s4p]     {521111/4111}
# SCF energy is     -526.7581276401 a.u. (virial theorem =  2.000000000)
# H.Horn, Jan. 92
*
   5  s
  63887.472828      .60679393769E-03
  9583.7593589      .46860480499E-02
  2181.7219111      .23961838135E-01
  618.77695604      .91703485057E-01
  203.66405413      .25031342024
   2  s
  75.133884493      .46264301013
  29.523641372      .32094773202
   1  s
  7.0236865832      1.0000000000
   1  s
  2.8378923141      1.0000000000
   1  s
  .66753250636      1.0000000000
   1  s
  .23653398697      1.0000000000
   4  p
  332.06591997      .10101877593E-01
  77.822111152      .72825457092E-01
  24.336734690      .27064490355
  8.5477344907      .51824787980
   1  p
  3.1621383978      1.0000000000
   1  p
  .85405481066      1.0000000000
   1  p
  .23833382586      1.0000000000
*
ar DZP
*
-> ar DZ
-> ar P
*
ar TZ
# ar    (12s9p) / [7s5p]     {5121111/51111}
# SCF energy is     -526.8056097367 a.u. (virial theorem =  2.000000000)
# A. Schaefer, April 93
*
   5  s
  132594.74255      .25484115161E-03
  19877.210051      .19753348790E-02
  4523.0525989      .10262456947E-01
  1278.8031045      .41648674748E-01
  414.25618940      .13513377050
   1  s
  147.24194110      1.0000000000
   2  s
  56.826155381      .45141632881
  23.604085976      .20758832418
   1  s
  7.2524952042      1.0000000000
   1  s
  2.8892979871      1.0000000000
   1  s
  .65887982702      1.0000000000
   1  s
  .23439561082      1.0000000000
   5  p
  828.33969804      .21773039337E-02
  196.06510758      .17597443242E-01
  62.681227585      .82905921393E-01
  23.225077844      .24934102921
  9.2167815494      .45327280638
   1  p
  3.7595532955      1.0000000000
   1  p
  1.4316785909      1.0000000000
   1  p
  .51298266102      1.0000000000
   1  p
  .16821486947      1.0000000000
*
ar TZP
*
-> ar TZ
-> ar P
*
ar P
# additional d-GTO, taken from the
# tzp basis set from hondo basis set library
*
  1  3
  .696    1.000
*
ar (12s9p)[7s5p]
# ar    (12s9p) / [7s5p]     {6111111/51111}
# SCF energy is     -526.8026312056 a.u. (virial theorem =  1.999999999)
# H.Horn, Jan. 92
*
   6  s
  205548.76073      .23722871516E-03
  30804.990715      .18409868306E-02
  7010.1234672      .96083168182E-02
  1983.2320936      .39582006354E-01
  643.39482314      .13454466857
  227.50424883      .36798160806
   1  s
  84.176354318      1.0000000000
   1  s
  31.732662395      1.0000000000
   1  s
  7.6998974624      1.0000000000
   1  s
  3.0496517880      1.0000000000
   1  s
  .65374704842      1.0000000000
   1  s
  .23588912541      1.0000000000
   5  p
  828.45520288      .23420010186E-02
  196.08868311      .18930780152E-01
  62.683653134      .89199702146E-01
  23.226356268      .26822045697
  9.2185828156      .48758992076
   1  p
  3.7602075788      1.0000000000
   1  p
  1.4318020129      1.0000000000
   1  p
  .51292759990      1.0000000000
   1  p
  .16821675773      1.0000000000
*
ar (13s10p)[8s6p]
# ar    (13s10p) / [8s6p]     {61111111/511111}
# SCF energy is     -526.8121185291 a.u. (virial theorem =  1.999999999)
# H.Horn, Jan. 92
*
   6  s
  366043.60133      .13358650782E-03
  54841.634802      .10376649398E-02
  12479.937020      .54359276090E-02
  3531.4569852      .22674056148E-01
  1146.6873354      .79885723703E-01
  407.21228170      .23883646749
   1  s
  153.24832550      1.0000000000
   1  s
  60.818535249      1.0000000000
   1  s
  25.210846143      1.0000000000
   1  s
  7.6656024865      1.0000000000
   1  s
  2.9988512412      1.0000000000
   1  s
  .64980592248      1.0000000000
   1  s
  .23355562489      1.0000000000
   5  p
  1344.4034156     -.10190050435E-02
  318.62796005     -.85558510118E-02
  102.63368288     -.43222387694E-01
  38.482326106     -.14989824180
  15.728844150     -.34511157928
   1  p
  6.6786866418      1.0000000000
   1  p
  2.8865978646      1.0000000000
   1  p
  1.0495647174      1.0000000000
   1  p
  .40005853350      1.0000000000
   1  p
  .14216906123      1.0000000000
*
###############################################################################
# atomic SCF calculation of --->  Ar(1S) 11s7p  <---
# SCF energy is     -526.7712112914 a.u. (virial theorem =  2.000000000)
# derived from Huzinaga 11s7p E(1S)=-526.7649389 by reoptimization
# H.Horn, Jan. 92
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    72649.132684      .56421609296E-03 -.15949418189E-03 -.49892880829E-04
#    10896.843175      .43554346980E-02 -.12499535638E-02 -.38962307192E-03
#    2480.3083685      .22370042891E-01 -.63693059118E-02 -.19986900201E-02
#    702.10710524      .86658846329E-01 -.26190167125E-01 -.81826875169E-02
#    228.45328029      .24889960157     -.79730279253E-01 -.25413739027E-01
#    81.831214864      .44098282595     -.19133279820     -.61588943293E-01
#    30.931610132      .32185932515     -.18536382317     -.65224803574E-01
#    7.8980452709      .32174841467E-01  .47433296699      .21052736971
#    3.0881356996     -.76383732551E-02  .64135253965      .43540699920
#    .65442357707      .21679016729E-02  .49131000629E-01 -.62676310727
#    .23664301916     -.90100493278E-03 -.10514374831E-01 -.57937380634
#  eigenvalue       -118.6005358       -12.3125007        -1.2695839
#  occupation          2.0000000         2.0000000         2.0000000
#                         2p                3p
#    323.28105426      .10044229860E-01 -.27648762796E-02
#    75.758439076      .71678936499E-01 -.20988125488E-01
#    23.702349937      .26317556145     -.75540098750E-01
#    8.3437468850      .48647131481     -.16488819380
#    3.1132325898      .34626805431     -.50207566195E-01
#    .81050414891      .30622232129E-01  .54547214656
#    .22994904056     -.41026652881E-02  .58130258050
#  eigenvalue         -9.5599840         -.5817622
#  occupation      3 * 2.0000000     3 * 2.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  Ar(1S) 12s9p  <---
# SCF energy is     -526.8088074615 a.u. (virial theorem =  2.000000001)
# derived from Huzinaga 12s9p E(1S)=-526.80830070 by reoptimization
# H.Horn, Jan. 92
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    146055.57045      .23591560822E-03  .67266693561E-04  .20978771576E-04
#    21894.434862      .18302933772E-02  .51713581378E-03  .16214964134E-03
#    4983.4446422      .94979107557E-02  .27392913241E-02  .85280375270E-03
#    1411.3447003      .38546205902E-01  .11077109047E-01  .34903529991E-02
#    460.29919419      .12400837888      .38452406604E-01  .12008532996E-01
#    165.99560981      .29659748352      .99806813909E-01  .32153468471E-01
#    64.669057676      .42239004355      .20322753008      .65588965503E-01
#    26.427772926      .24145717151      .13549657896      .49900299028E-01
#    7.6278016887      .20051311224E-01 -.50725277297     -.22981736276
#    2.9957086362     -.36159779162E-02 -.61288430298     -.42111095360
#    .65029916747      .97835210080E-03 -.44246651077E-01  .64291292321
#    .23367770852     -.41243937336E-03  .89780508092E-02  .56703864067
#  eigenvalue       -118.6078319       -12.3199716        -1.2759837
#  occupation          2.0000000         2.0000000         2.0000000
#                         2p                3p
#    759.61893146      .23815152315E-02  .67043204805E-03
#    179.72067162      .19093256964E-01  .53480512616E-02
#    57.374208414      .88305415380E-01  .25612632832E-01
#    21.208962963      .25645084882      .75749099213E-01
#    8.3842136207      .43838533683      .14100952535
#    3.4157848817      .34753708285      .93288577281E-01
#    1.2057763147      .56637438584E-01 -.28299942433
#    .45244169768     -.52272348599E-02 -.56161645985
#    .15488138991      .16389185629E-02 -.32562926786
#  eigenvalue         -9.5695273         -.5898426
#  occupation      3 * 2.0000000     3 * 2.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  Ar(1S) 13s10p  <---
# SCF energy is     -526.8137609615 a.u. (virial theorem =  1.999999999)
# H.Horn, Jan. 92
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    232184.34083      .13231467648E-03  .37525822408E-04 -.11753796950E-04
#    34794.657918      .10267378104E-02  .29239974816E-03 -.91005183159E-04
#    7918.7505403      .53625424005E-02  .15248807387E-02 -.47923036588E-03
#    2242.1399630      .22082877973E-01  .63889990544E-02 -.19848962784E-02
#    730.78860427      .74731979086E-01  .22111296157E-01 -.70036726723E-02
#    263.08496252      .20055735700      .64893832966E-01 -.20273818408E-01
#    101.86442213      .37789993567      .14515899347     -.47669314084E-01
#    41.552549129      .36759186512      .21611779966     -.70131555918E-01
#    17.094506980      .10070374722      .34354553950E-02 -.83237799934E-02
#    6.6681364901      .51724930397E-03 -.57407066234      .28034493158
#    2.7409981834      .12594060890E-02 -.52249362697      .36990995784
#    .64689227776     -.34298893428E-03 -.33279589625E-01 -.66474234638
#    .22978468668      .99091384368E-04  .56070864335E-02 -.55322772924
#  eigenvalue       -118.6089994       -12.3212312        -1.2764961
#  occupation          2.0000000         2.0000000         2.0000000
#                         2p                3p
#    1257.9431794     -.10029635663E-02  .27838393047E-03
#    298.13630445     -.83697380131E-02  .23681093488E-02
#    95.978099043     -.41906057943E-01  .11817237169E-01
#    35.979819695     -.14210040540      .41968668955E-01
#    14.705069382     -.31609373921      .94372477193E-01
#    6.2647076246     -.42170129457      .14147448271
#    2.7318136442     -.24616900046      .33377720795E-01
#    1.0295492955     -.28999575398E-01 -.34835253169
#    .39296626895      .18217846509E-02 -.53770819947
#    .14031774285     -.61293310884E-03 -.27007178389
#  eigenvalue         -9.5706116         -.5903564
#  occupation      3 * 2.0000000     3 * 2.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  Ar(1S) 15s12p  <---
# SCF energy is     -526.8167163760 a.u. (virial theorem =  1.999999999)
# H.Horn, Jan. 92
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    551271.36124      .44927502366E-04 -.12768895036E-04  .39923251074E-05
#    82579.979599      .34918318169E-03 -.99030201898E-04  .30931817084E-04
#    18793.603762      .18309112499E-02 -.52186470760E-03  .16327051594E-03
#    5322.3829641      .76618405772E-02 -.21833720150E-02  .68202987927E-03
#    1735.7943827      .27081134666E-01 -.78674160399E-02  .24670031042E-02
#    626.20006837      .81565846399E-01 -.24323379649E-01  .76280770104E-02
#    243.72642332      .19987571508     -.65262334009E-01  .20715073828E-01
#    100.60836087      .35552633169     -.13710941490      .44094164296E-01
#    43.512854225      .35070556900     -.20138448833      .67985278250E-01
#    19.336809634      .12064698897     -.44627480853E-01  .15139198518E-01
#    7.5452518952      .60620823150E-02  .47923632828     -.20403673462
#    3.2346169053      .37367211377E-03  .58193372248     -.42575247023
#    1.2267045870     -.92481970874E-04  .91324861354E-01  .58250360375E-01
#    .52677375475      .10717408801E-05 -.65106699516E-02  .73598096501
#    .19678029796     -.16445784062E-04  .22255823536E-02  .40267619805
#  eigenvalue       -118.6099929       -12.3219140        -1.2772094
#  occupation          2.0000000         2.0000000         2.0000000
#                         2p                3p
#    2872.8216904     -.23972548748E-03 -.67070975446E-04
#    680.74215068     -.20873049741E-02 -.58324289915E-03
#    220.69703811     -.11353165704E-01 -.32001734314E-02
#    83.744147790     -.44846404581E-01 -.12760730830E-01
#    35.015348182     -.13223285188     -.38795443709E-01
#    15.550076569     -.27680246911     -.83435210472E-01
#    7.1123829575     -.38599619024     -.12417451738
#    3.3084364096     -.28530785005     -.82339780722E-01
#    1.4741831979     -.65192950261E-01  .16496335653
#    .65340322850     -.14240778896E-03  .43199217466
#    .27445125440     -.11305877950E-02  .42786584922
#    .10971473038      .25125398194E-03  .15353712714
#  eigenvalue         -9.5712758         -.5909088
#  occupation      3 * 2.0000000     3 * 2.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  Ar(1S) 17s12p  <---
# SCF energy is     -526.8172377647 a.u. (virial theorem =  2.000000000)
# H.Horn, Jan. 92
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    1670462.3883      .11245990413E-04 -.31918933139E-05 -.99683976080E-06
#    250158.54741      .87428115798E-04 -.24839994890E-04 -.77707282504E-05
#    56930.049055      .45961641275E-03 -.13047212837E-03 -.40718446554E-04
#    16124.735693      .19363890742E-02 -.55149033010E-03 -.17269131275E-03
#    5260.0916155      .69994046497E-02 -.19977007848E-02 -.62328154669E-03
#    1898.6676813      .22312068196E-01 -.64588704513E-02 -.20275210310E-02
#    740.26524240      .62808077697E-01 -.18624721751E-01 -.58264903280E-02
#    306.66569892      .15101140997     -.47846568512E-01 -.15174717014E-01
#    133.29170888      .28713661177     -.10325897381     -.32863697134E-01
#    60.146819069      .36385490107     -.17431107614     -.57953166427E-01
#    27.598386728      .22301399785     -.14944322636     -.50602909418E-01
#    11.376291824      .33540271769E-01  .17309696641      .63165828750E-01
#    5.3517665054     -.27473373162E-02  .57163919589      .29740709470
#    2.4929662173      .16289660723E-02  .38915602800      .32607199060
#    .90808005058     -.62625765694E-03  .35910719501E-01 -.32122987894
#    .40357887564      .26866419143E-03 -.37611779348E-02 -.66993449050
#    .16551106818     -.80387393945E-04  .13862763798E-02 -.25731896748
#  eigenvalue       -118.6102421       -12.3220674        -1.2772890
#  occupation          2.0000000         2.0000000         2.0000000
#                         2p                3p
#    2870.1943836      .24010435121E-03 -.67178683848E-04
#    680.13194297      .20904788665E-02 -.58411833749E-03
#    220.50156463      .11369316839E-01 -.32048310789E-02
#    83.671278267      .44901977398E-01 -.12776455937E-01
#    34.985579839      .13237156770     -.38838792843E-01
#    15.534570564      .27709277600     -.83521835114E-01
#    7.1036141250      .38613979646     -.12425535029
#    3.3041412511      .28492925372     -.82053161773E-01
#    1.4718652484      .64949769671E-01  .16537381601
#    .65320167915      .11067828632E-03  .43129948750
#    .27463416268      .11365966573E-02  .42792759643
#    .10969057808     -.25202965618E-03  .15373579873
#  eigenvalue         -9.5713692         -.5909599
#  occupation      3 * 2.0000000     3 * 2.0000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef    definitions=  1
1S(DZ)   basis=ar DZ
$ehtao
*
1S(DZ)   ehtdata   (4d20.14)
# SCF energy is     -526.7581276401 a.u.
#
     1  s      eigenvalue=-.11860061946308D+03   nsaos=6
-.37159217576976D+00-.70181212639134D+00-.27769474895351D-01 .80172619218039D-02
-.23240577140287D-02 .90147956115322D-03
     2  s      eigenvalue=-.12311928462509D+02   nsaos=6
-.11403588676153D+00-.34006899660183D+00 .55397192369697D+00 .55468943341997D+00
 .38209325977456D-01-.66463880025736D-02
     3  s      eigenvalue=-.12684629858909D+01   nsaos=6
-.35838424784538D-01-.11342105840615D+00 .25198517180075D+00 .40097310290756D+00
-.63596445184128D+00-.58390913815760D+00
     1  p      eigenvalue=-.95613801854436D+01   nsaos=4
-.72981124409299D+00-.35268778926604D+00-.32936619804668D-01 .39930234986820D-02
     2  p      eigenvalue=-.58003682157152D+00   nsaos=4
 .22457702537646D+00 .75185799959171D-01-.53105895989505D+00-.60580805076727D+00
$end 

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Modified: Thu Sep 24 14:16:29 1998 GMT
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