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# RCS #####################################################################
# $Id: si,v 1.4 1992/08/27 16:30:53 ansgar Exp $  
# $Log: si,v $
# Revision 1.4  1992/08/27  16:30:53  ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.3  1992/08/14  11:25:58  chris
# comments to additional d-GTO
#
# Revision 1.2  1992/08/12  14:14:49  chris
# Polarisationsfunktionen SVP, DZP, TZP
#
# Revision 1.1  1992/04/28  11:07:01  cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
#                   BASIS SET LIBRARY FOR SILICON
#                         (fully optimized)
#
###############################################################################
#       HF limit : E(3P) = -288.85436 a.u. (C. Froese Fischer, 1977)
###############################################################################
#       Roothaan parameters for Si(3P) in symmetry I:
#        a = 3/4      b = 3/2
###############################################################################
#
*
si SV
# si    (10s7p) / [4s3p]     {5311/511}
# SCF energy is     -288.74978456230 a.u.  (virial theorem =  2.000000004)
# A. Schaefer, Jan. 92
*
   5  s
  6903.7118686      .13373962995E-02
  1038.4346419      .99966546241E-02
  235.87581480      .44910165101E-01
  66.069385169      .11463638540
  20.247945761      .10280063858
   3  s
  34.353481730      .70837285010E-01
  3.6370788192     -.43028836252
  1.4002048599     -.41382774969
   1  s
  .20484414805      1.0000000000
   1  s
  .77994095468E-01  1.0000000000
   5  p
  179.83907373      .61916656462E-02
  41.907258846      .43399431982E-01
  12.955294367      .15632019351
  4.4383267393      .29419996982
  1.5462247904      .23536823814
   1  p
  .35607612302      1.0000000000
   1  p
  .10008513762      1.0000000000
*
si SVP
*
-> si SV
-> si P
*
si DZ
# si    (11s7p) / [6s4p]     {521111/4111}
# SCF energy is     -288.8288401073 a.u. (virial theorem =  2.000000001)
# H. Horn, Aug. 91
*
   5  s
  37778.321      .61382184E-03
  5667.2439      .47390801E-02
  1290.0636      .24209100E-01
  365.66405      .92422866E-01
  119.94065      .25154881
   2  s
  43.863083      .45306131
  17.032537      .29955749
   1  s
  3.8907716      1.0000000
   1  s
  1.4469558      1.0000000
   1  s
  .25532059      1.0000000
   1  s
  .93327812E-01  1.0000000
   4  p
  178.34977      .10250161E-01
  41.549427      .71747308E-01
  12.842944      .25746447
  4.3972841      .48214275
   1  p
  1.5311894      1.0000000
   1  p
  .34443516      1.0000000
   1  p
  .97809520E-01  1.0000000
*
si DZP
*
-> si DZ
-> si P
*
si TZ
# si    (12s9p) / [7s5p]     {5121111/51111}
# SCF energy is     -288.8485540288 a.u. (virial theorem =  1.999999968)
# H. Horn, Sep. 91
*
   5  s
  79079.434      .26431386E-03
  11855.010      .20485143E-02
  2697.7051      .10637241E-01
  762.87227      .43082477E-01
  247.28455      .13898279
   1  s
  87.931240      1.0000000
   2  s
  33.823284      .44071543
  13.868108      .20091165
   1  s
  3.9920017      1.0000000
   1  s
  1.4659925      1.0000000
   1  s
  .25271086      1.0000000
   1  s
  .92491673E-01  1.0000000
   5  p
  483.02352      .19161547E-02
  114.25081      .15309765E-01
  36.387786      .71094358E-01
  13.411704      .21243244
  5.2884033      .38976302
   1  p
  2.1374219      1.0000000
   1  p
  .86468463      1.0000000
   1  p
  .25489855      1.0000000
   1  p
  .79397031E-01  1.0000000
*
si TZP
*
-> si TZ
-> si P
*
si P
# additional d-GTO
# Ref.: R. Ahlrichs 13.08.92, old library.
*
  1  d
  .35   1.00
*
si (13s10p)[8s6p]
# si    (13s10p) / [8s6p]     {61111111/511111}
# SCF energy is     -288.8512114589 a.u. (virial theorem =  2.000000000)
# H. Horn, Oct. 91
*
   6  s
  192992.18305     -.15506375973E-03
  28916.444072     -.12042531691E-02
  6580.3497001     -.63036070226E-02
  1862.0084303     -.26222056149E-01
  604.57614027     -.91637733350E-01
  214.61230336     -.26832554689
   1  s
  80.628511813      1.0000000000
   1  s
  31.912120652      1.0000000000
   1  s
  13.231218255      1.0000000000
   1  s
  4.0288679762      1.0000000000
   1  s
  1.4738463640      1.0000000000
   1  s
  .25169292226      1.0000000000
   1  s
  .92313212504E-01  1.0000000000
   5  p
  687.44455190      .11004139622E-02
  162.86081984      .90763891321E-02
  52.234444259      .44448301425E-01
  19.436880858      .14786903500
  7.8437481515      .32204193325
   1  p
  3.2535698641      1.0000000000
   1  p
  1.3503974366      1.0000000000
   1  p
  .46326781444      1.0000000000
   1  p
  .17473750971      1.0000000000
   1  p
  .62756475126E-01  1.0000000000
*
###############################################################################
# atomic SCF calculation of --->  Si(3P) 10s7p  <---
# SCF energy is     -288.8199637423 a.u. (virial theorem =  2.000000000)
# A. Schaefer, Jan. 92
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    18831.897731     -.16114499550E-02  .43184117413E-03  .11069206974E-03
#    2827.5677480     -.12357844165E-01  .32802999237E-02  .84000836934E-03
#    643.49534447     -.61095809835E-01  .16993766394E-01  .43694856885E-02
#    181.66187055     -.21265345143      .61553205339E-01  .15873222084E-01
#    58.516952540     -.45138692673      .17052356879      .44973179436E-01
#    20.252641880     -.38332015462      .20127752307      .55025196310E-01
#    4.3451342942     -.38614873832E-01 -.46607627715     -.15196166741
#    1.5767224197      .10071817237E-01 -.64735983816     -.36568212093
#    .25456279445     -.29837579071E-02 -.42644596209E-01  .58977968389
#    .95502744874E-01  .13885265689E-02  .13489013269E-01  .56369825724
#  eigenvalue        -68.8010039        -6.1502035         -.5369039
#  occupation          2.0000000         2.0000000         2.0000000
#                         2p                3p
#    177.04836959     -.10279307772E-01 -.21826984043E-02
#    41.235814592     -.71831218755E-01 -.15933969031E-01
#    12.741899125     -.25694609853     -.56316395110E-01
#    4.3622470984     -.47769311533     -.11709365694
#    1.5193588516     -.37498757470     -.68677511939E-01
#    .33463781649     -.35883694660E-01  .45595051245
#    .96183348022E-01  .62423372164E-02  .66310989588
#  eigenvalue         -4.2491488         -.2945835
#  occupation      3 * 2.0000000     3 *  .6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  Si(3P) 11s7p (uncontracted)  <---
# SCF energy is     -288.8322102120 a.u. (virial theorem =  2.000000001)
# derived from Huzinaga 11s7p E(3P)=-288.83004
# H. Horn, Aug. 91
###############################################################################
#    exponents        coefficients
#                      1s             2s             3s
#    41566.078      .60152108E-03  .15923055E-03  .40756546E-04
#    6235.0326      .46410041E-02  .12504227E-02  .32029306E-03
#    1419.2837      .23794131E-01  .63375432E-02  .16235127E-02
#    401.79995      .91579807E-01  .26037740E-01  .66959972E-02
#    130.71583      .25899715      .77484822E-01  .20053716E-01
#    46.794828      .44488546      .18347476      .48609739E-01
#    17.657011      .30658343      .16258627      .44927651E-01
#    4.2341825      .26361330E-01 -.49537492     -.16381948
#    1.5330111     -.56408232E-02 -.62435534     -.35769835
#    .25249392      .16615755E-02 -.37837305E-01  .60812337
#    .93723594E-01 -.76234689E-03  .11550244E-01  .54872689
#  eigenvalue     -68.8068375     -6.1511168      -.5369853
#  occupation       2.0000000      2.0000000      2.0000000
#                      2p             3p
#    177.02532     -.10281588E-01 -.21833263E-02
#    41.232749     -.71834612E-01 -.15935789E-01
#    12.741923     -.25694792     -.56320414E-01
#    4.3619858     -.47776278     -.11712096
#    1.5191116     -.37493761     -.68641406E-01
#    .33451561     -.35848906E-01  .45630140
#    .96139511E-01  .62381548E-02  .66279623
#  eigenvalue      -4.2495446      -.2946469
#  occupation    3 *2.0000000   3 * .6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  Si(3P) 12s9p (uncontracted)  <---
# SCF energy is     -288.8491960428 a.u. (virial theorem =  2.000000000)
# derived from 12s9p, hondo 7 basis set library
# H. Horn, Aug. 91
###############################################################################
#    exponents        coefficients
#                      1s             2s             3s
#    79939.576      .26584253E-03  .71088451E-04  .18201730E-04
#    11984.200      .20617241E-02  .54570869E-03  .13986609E-03
#    2727.7952      .10682783E-01  .28923533E-02  .74068430E-03
#    772.53577      .43132990E-01  .11619435E-01  .29852521E-02
#    251.92750      .13675717      .39994921E-01  .10293942E-01
#    90.801556      .31644183      .10046147      .26222472E-01
#    35.388284      .41985541      .19674909      .52466981E-01
#    14.518530      .21080687      .10297132      .29270461E-01
#    4.0555188      .14454579E-01 -.52700168     -.17796960
#    1.4824472     -.20108781E-02 -.59358027     -.34705829
#    .25154817      .61669358E-03 -.33317193E-01  .62408693
#    .92375954E-01 -.27962238E-03  .97689867E-02  .53665384
#  eigenvalue     -68.8104214     -6.1545714      -.5388608
#  occupation       2.0000000      2.0000000      2.0000000
#                      2p             3p
#    481.38210     -.19227672E-02 -.40551835E-03
#    113.86372     -.15346899E-01 -.33577666E-02
#    36.269748     -.71211644E-01 -.15235752E-01
#    13.373535     -.21211152     -.48724811E-01
#    5.2769571     -.38863370     -.84993114E-01
#    2.1345975     -.39396569     -.11231293
#    .86463641     -.13487719      .59772606E-01
#    .25412260     -.43143525E-02  .55027233
#    .79239044E-01 -.25992059E-03  .52637662
#  eigenvalue      -4.2544811      -.2962193
#  occupation    3 *2.0000000   3 * .6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  Si(3P) 13s10p (uncontracted)  <---
# SCF energy is     -288.8522642136 a.u. (virial theorem =  2.000000000)
# H. Horn, Oct. 91
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    124253.60194     -.15334557323E-03 -.40799988031E-04  .10461385935E-04
#    18621.640853     -.11897812278E-02 -.31726755746E-03  .81055916298E-04
#    4237.9789540     -.62060515327E-02 -.16576728455E-02  .42591675037E-03
#    1199.8488742     -.25470180239E-01 -.69016031870E-02  .17621897544E-02
#    390.92857543     -.85253008557E-01 -.23803645304E-01  .61519303337E-02
#    140.52203224     -.22321315177     -.68089218705E-01  .17500158611E-01
#    54.177123192     -.39852547256     -.14842924000      .39526281461E-01
#    21.816639111     -.34546514811     -.19875475002      .53224541326E-01
#    8.2639814795     -.69157936736E-01  .56123577574E-01 -.13298290394E-01
#    3.3452668669      .35360960287E-02  .58358792093     -.21578898462
#    1.3227222931     -.20018678911E-02  .48057866467     -.30276214427
#    .25520769949      .42207075388E-03  .22505194550E-01  .63465521898
#    .91884820885E-01 -.16778399090E-03 -.56227914813E-02  .53662936405
#  eigenvalue        -68.8115368        -6.1560000         -.5394823
#  occupation          2.0000000         2.0000000         2.0000000
#                         2p                3p
#    686.32595468      .10469204739E-02 -.22328799722E-03
#    162.59483048      .86324226071E-02 -.18594864086E-02
#    52.148311212      .42263331924E-01 -.91247332114E-02
#    19.408230741      .14036801290     -.31223683511E-01
#    7.8360758923      .30530842216     -.68745680107E-01
#    3.2521278558      .41499634593     -.10016446737
#    1.3518548608      .27495155734     -.59233914586E-01
#    .46903206878      .37345927136E-01  .22892340167
#    .17595325297     -.34620373790E-02  .56164201287
#    .62996782786E-01  .13338709386E-02  .35926651113
#  eigenvalue         -4.2555393         -.2968534
#  occupation      3 * 2.0000000     3 *  .6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  Si(3P) 15s12p  <---
# SCF energy is     -288.8539191577 a.u. (virial theorem =  2.000000000)
# H. Horn, Oct. 91
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    457646.72830      .30089847252E-04 -.80150807523E-05 -.20569560749E-05
#    68547.741767      .23390575839E-03 -.62193766945E-04 -.15871979327E-04
#    15600.029060      .12275993843E-02 -.32770206796E-03 -.84321016223E-04
#    4418.1985722      .51516011270E-02 -.13741890083E-02 -.34987659444E-03
#    1441.0974848      .18365987345E-01 -.49694114497E-02 -.12836835403E-02
#    520.05534417      .56559194116E-01 -.15574385030E-01 -.39622535531E-02
#    202.57427107      .14617289843     -.42947908058E-01 -.11216623637E-01
#    83.675573696      .29352964794     -.96781450026E-01 -.24825213122E-01
#    36.159765066      .38121305371     -.16982110323     -.46522034814E-01
#    15.940674610      .22469117154     -.13878503274     -.36141392428E-01
#    5.9175528299      .27320843452E-01  .22007430901      .60497917456E-01
#    2.6251161612     -.28374712380E-02  .58112533402      .24801010118
#    1.1485428954      .13581397848E-02  .34768978430      .23673329416
#    .25688300480     -.26664694958E-03  .14036076374E-01 -.64444418755
#    .91470687927E-01  .93063784800E-04 -.28694465668E-02 -.53468907380
#  eigenvalue        -68.8122456        -6.1563777         -.5396363
#  occupation          2.0000000         2.0000000         2.0000000
#                         2p                3p
#    1775.4637147      .20211958447E-03  .42911308490E-04
#    420.73841187      .17565536424E-02  .37856091067E-03
#    136.39078264      .95147880868E-02  .20296368110E-02
#    51.688850321      .37364206934E-01  .81570322011E-02
#    21.553982620      .11095802480      .24271885578E-01
#    9.5526930168      .23774324891      .54339081031E-01
#    4.3511289127      .35308182445      .79764928559E-01
#    2.0085914577      .32876037641      .88862658007E-01
#    .92200555058      .13283247601     -.18160752849E-01
#    .34965464699      .10394025899E-01 -.33626001722
#    .13782307603     -.17196539285E-03 -.53172187765
#    .53423784518E-01  .26919827774E-03 -.25375889644
#  eigenvalue         -4.2559008         -.2969705
#  occupation      3 * 2.0000000     3 *  .6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  Si(3P) 17s12p  <---
# SCF energy is     -288.8542065938 a.u. (virial theorem =  2.000000000)
# H. Horn, Dec. 91
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    915207.52839     -.12658787192E-04 -.33671740179E-05 -.86201543825E-06
#    137056.48157     -.98408387461E-04 -.26218949800E-04 -.67222326896E-05
#    31190.196213     -.51731398244E-03 -.13759383036E-03 -.35202984009E-04
#    8833.9740561     -.21785441933E-02 -.58205974072E-03 -.14936184745E-03
#    2881.6791696     -.78656853716E-02 -.21035527761E-02 -.53805434281E-03
#    1040.1523489     -.24987553674E-01 -.67945212053E-02 -.17473687155E-02
#    405.53291938     -.69761818844E-01 -.19418236723E-01 -.49784349550E-02
#    167.95815590     -.16473362733     -.49285496288E-01 -.12790305168E-01
#    72.957386382     -.30285602647     -.10315391183     -.26843509731E-01
#    32.895573756     -.36007260439     -.16771569780     -.45393896376E-01
#    15.051002825     -.19671336841     -.12300871883     -.33581513132E-01
#    5.9596027309     -.23794975527E-01  .21491764025      .64201115435E-01
#    2.6794848530      .17271246066E-02  .56848615749      .22572456250
#    1.1921916850     -.11935479435E-02  .35944047176      .26914786614
#    .35250317351      .39594259130E-03  .23951263458E-01 -.29768197160
#    .16269222215     -.23822823354E-03 -.64658981006E-02 -.63003280363
#    .68470854327E-01  .69283329111E-04  .15987176523E-02 -.26643106750
#  eigenvalue        -68.8123721        -6.1564677         -.5397925
#  occupation          2.0000000         2.0000000         2.0000000
#                         2p                3p
#    1776.7256249     -.20186971126E-03  .42855594271E-04
#    421.03706217     -.17544314655E-02  .37813576460E-03
#    136.48747499     -.95039532290E-02  .20271896390E-02
#    51.725463182     -.37325741590E-01  .81493135419E-02
#    21.569660662     -.11085396329      .24246583057E-01
#    9.5604430788     -.23756407046      .54304608488E-01
#    4.3550423286     -.35295783750      .79718069475E-01
#    2.0106476805     -.32885931947      .88895012848E-01
#    .92311610422     -.13312748146     -.17835532705E-01
#    .35062837688     -.10457363531E-01 -.33462644301
#    .13825678245      .17073061595E-03 -.53270990866
#    .53413795158E-01 -.27199658165E-03 -.25475773732
#  eigenvalue         -4.2559826         -.2970779
#  occupation      3 * 2.0000000     3 *  .6666667
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef    definitions=  1
3P(DZ)   basis=si DZ
$ehtao
*
3P(DZ)   ehtdata   (4d20.14)
# SCF energy is     -288.8288401073 a.u.
#
     1  s      eigenvalue=-.68806861717127D+02   nsaos=6
-.37837158791160D+00-.69787094825458D+00-.23279658148022D-01 .56023153708613D-02
-.16420165681998D-02 .72724567810427D-03
     2  s      eigenvalue=-.61507495306721D+01   nsaos=6
 .10867116331467D+00 .31625410576211D+00-.54380909197953D+00-.56858872374517D+00
-.30977826132641D-01 .86967565149438D-02
     3  s      eigenvalue=-.53680204037209D+00   nsaos=6
 .27956715185143D-01 .85149474831348D-01-.18420302823159D+00-.34043525396263D+00
 .61453132441967D+00 .54937630757705D+00
     1  p      eigenvalue=-.42503439627133D+01   nsaos=4
-.71733178549232D+00-.37727161634220D+00-.37100911319819D-01 .61659694033843D-02
     2  p      eigenvalue=-.29442552028610D+00   nsaos=4
 .16502510886033D+00 .78510969499396D-01-.44669714602945D+00-.67563356868775D+00
$end 
Modified: Fri May 13 21:29:50 1994 GMT
Page accessed 4966 times since Sun May 30 15:24:25 1999 GMT