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# RCS #####################################################################
# $Id: al,v 1.4 1992/08/27 16:30:53 ansgar Exp $  
# $Log: al,v $
# Revision 1.4  1992/08/27  16:30:53  ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.3  1992/08/14  11:25:23  chris
# comments to additional d-GTO
#
# Revision 1.2  1992/08/12  14:12:32  chris
# Polarisationsfunktionen SVP, DZP, TZP
#
# Revision 1.1  1992/04/28  11:00:24  cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
#                   BASIS SET LIBRARY FOR ALUMINIUM
#                          (fully optimized)
#
###############################################################################
#       HF limit : E(2P) = -241.87671 a.u. (C. Froese Fischer, 1977)
###############################################################################
#       Roothaan parameters for Al(2P) in symmetry I:
#        a = 0      b = 0
###############################################################################
#
*
al SV
# al    (10s7p) / [4s3p]     {5311/511}
# SCF energy is     -241.78686952827 a.u.  (virial theorem =  2.000000000)
# A. Schaefer, Jan. 92
*
   5  s
  5887.5727030      .13483347987E-02
  885.61225996      .10071576809E-01
  201.13604899      .45132454056E-01
  56.284974674      .11461268043
  17.229551243      .10159608943
   3  s
  29.340249922      .69347454208E-01
  3.0439630420     -.42528117679
  1.1285539518     -.41449832210
   1  s
  .14234175160      1.0000000000
   1  s
  .54400192313E-01  1.0000000000
   5  p
  145.11918809      .63963373134E-02
  33.717894833      .44189359965E-01
  10.369863083      .15581575993
  3.5135616036      .28635286951
  1.1980050273      .22921423248
   1  p
  .26583005913      1.0000000000
   1  p
  .71003361994E-01  1.0000000000
*
al SVP
*
-> al SV
-> al P
*
al DZ
# al    (11s7p) / [6s4p]     {521111/4111}
# SCF energy is     -241.8551662242 a.u. (virial theorem =  2.000000000)
# H. Horn, Aug. 91
*
   5  s
  32386.381      .62662888E-03
  4858.4056      .48375973E-02
  1105.9177      .24705750E-01
  313.39239      .94267148E-01
  102.65495      .25654901
   2  s
  37.409873      .45465579
  14.457878      .29587144
   1  s
  3.2405266      1.0000000
   1  s
  1.1620812      1.0000000
   1  s
  .17691170      1.0000000
   1  s
  .65413993E-01  1.0000000
   4  p
  145.67578      .10572490E-01
  33.847508      .73099549E-01
  10.413547      .25799051
  3.5311030      .47538177
   1  p
  1.2051750      1.0000000
   1  p
  .27188850      1.0000000
   1  p
  .71464661E-01  1.0000000
*
al DZP
*
-> al DZ
-> al P
*
al TZ
# al    (12s9p) / [7s5p]     {5121111/51111}
# SCF energy is     -241.8718992955 a.u. (virial theorem =  2.000000000)
# H. Horn, Sep. 91
*
   5  s
  68090.411677      .28412905423E-03
  10207.540822      .22020699743E-02
  2322.8045854      .11433443851E-01
  656.88653838      .46284585620E-01
  212.96694104      .14910565793
   1  s
  75.724716585      1.0000000000
   2  s
  29.076320024      .41663518108
  11.859623934      .18978371361
   1  s
  3.3162153181      1.0000000000
   1  s
  1.1754788791      1.0000000000
   1  s
  .17520528550      1.0000000000
   1  s
  .64758746484E-01  1.0000000000
   5  p
  442.79182587      .16391118430E-02
  104.75988837      .13143515460E-01
  33.375979447      .61497708063E-01
  12.305387957      .18825908851
  4.8642475706      .36062611202
   1  p
  1.9604027100      1.0000000000
   1  p
  .78436733817      1.0000000000
   1  p
  .19014165079      1.0000000000
   1  p
  .55874372985E-01  1.0000000000
*
al TZP
*
-> al TZ
-> al P
*
al P
# additional d-GTO
# Ref.: R. Ahlrichs 13.08.92, old library.
*
  1  d
  .30   1.00
*
al (13s10p)[8s6p]
# al    (13s10p) / [8s6p]     {61111111/511111}
# SCF energy is     -241.8738538095 a.u. (virial theorem =  2.000000001)
# H. Horn, Oct. 91
*
   6  s
  151157.37675      .16225959769E-03
  22649.295827      .12599493311E-02
  5154.1635407      .65912929509E-02
  1458.3651681      .27366165581E-01
  473.38571142      .95116520086E-01
  167.83821054      .27481683510
   1  s
  62.820145311      1.0000000000
   1  s
  24.654474589      1.0000000000
   1  s
  10.047749744      1.0000000000
   1  s
  3.2268619597      1.0000000000
   1  s
  1.1549940477      1.0000000000
   1  s
  .17552698330      1.0000000000
   1  s
  .64618918082E-01  1.0000000000
   5  p
  597.35665437      .10121469207E-02
  141.51379085      .83376118128E-02
  45.364822894      .40749703968E-01
  16.860527410      .13591333669
  6.8014231070      .29878585381
   1  p
  2.8182210785      1.0000000000
   1  p
  1.1700175823      1.0000000000
   1  p
  .44806455014      1.0000000000
   1  p
  .14646926331      1.0000000000
   1  p
  .47690789781E-01  1.0000000000
*
###############################################################################
# atomic SCF calculation of --->  Al(2P) 10s7p  <---
# SCF energy is     -241.8466972328 a.u. (virial theorem =  2.000000000)
# A. Schaefer, Jan. 92
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    15962.727738     -.16430304815E-02 -.43021146800E-03 -.99491445883E-04
#    2396.8484610     -.12596499490E-01 -.32622914949E-02 -.75215459913E-03
#    545.48600573     -.62186842860E-01 -.16914955055E-01 -.39271370249E-02
#    153.98070995     -.21560612121     -.60832195204E-01 -.14096855419E-01
#    49.577685910     -.45379589404     -.16812361035     -.40045857230E-01
#    17.139263753     -.37887318399     -.19328456960     -.46952016799E-01
#    3.5718770672     -.35895078993E-01  .47989698802      .13603634561
#    1.2537513512      .90363339018E-02  .63654125639      .32857333119
#    .17737494353     -.26342010605E-02  .37973718083E-01 -.58341055505
#    .67248202904E-01  .12803125697E-02 -.13482807593E-01 -.55050244035
#  eigenvalue        -58.4901961        -4.9041300         -.3907530
#  occupation          2.0000000         2.0000000         2.0000000
#                         2p                3p
#    145.22700110     -.10590825363E-01  .19331135850E-02
#    33.736379192     -.73208167197E-01  .13644339777E-01
#    10.375914485     -.25799513195      .48725759229E-01
#    3.5178699279     -.47410775392      .94429509138E-01
#    1.2001983997     -.38004084345      .73930189989E-01
#    .26740610198     -.39085696798E-01 -.35919551945
#    .70914851072E-01  .61003069072E-02 -.75744671373
#  eigenvalue         -3.2113367         -.2083828
#  occupation      3 * 2.0000000     3 *  .3333333
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  Al(2P) 11s7p (uncontracted)  <---
# SCF energy is     -241.8574734881 a.u. (virial theorem =  2.000000000)
# derived from Huzinaga 11s7p E(2P) = -241.85555
# H. Horn, Aug. 91
###############################################################################
#    exponents        coefficients
#                      1s             2s             3s
#    35013.580     -.61815724E-03 -.15971922E-03 -.36818356E-04
#    5252.2999     -.47682404E-02 -.12556443E-02 -.29032146E-03
#    1195.6237     -.24427689E-01 -.63473198E-02 -.14626584E-02
#    338.50722     -.93751734E-01 -.26083171E-01 -.60607086E-02
#    110.13222     -.26335835     -.76826771E-01 -.17838974E-01
#    39.435366     -.44610939     -.18111323     -.43397093E-01
#    14.885751     -.29998199     -.15363178     -.37445079E-01
#    3.4813725     -.24236700E-01  .50691214      .14552804
#    1.2201726      .49464071E-02  .61470590      .32207885
#    .17576872     -.14454688E-02  .33647946E-01 -.60244299
#    .65874962E-01  .69210292E-03 -.11606556E-01 -.53441628
#  eigenvalue     -58.4953645     -4.9049769      -.3908292
#  occupation       2.0000000      2.0000000      2.0000000
#                      2p             3p
#    145.18677      .10595754E-01  .19340745E-02
#    33.728964      .73225981E-01  .13649075E-01
#    10.374524      .25803108      .48732849E-01
#    3.5171032      .47421280      .94471570E-01
#    1.1997689      .37993993      .73848016E-01
#    .26712423      .39016123E-01 -.35980392
#    .70858367E-01 -.60997385E-02 -.75689828
#  eigenvalue      -3.2117440      -.2084392
#  occupation    3 *2.0000000   3 * .3333333
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  Al(2P) 12s9p (uncontracted)  <---
# SCF energy is     -241.8723904468 a.u. (virial theorem =  2.000000000)
# derived from Huzinaga 12s9p E(2P)=-241.87120
# H. Horn, Aug. 91
###############################################################################
#    exponents        coefficients
#                      1s             2s             3s
#    64655.063      .28742035E-03 -.75065389E-04  .17342536E-04
#    9693.2821      .22284623E-02 -.57605931E-03  .13293142E-03
#    2206.3441      .11535899E-01 -.30517660E-02  .70586562E-03
#    624.82427      .46421711E-01 -.12226802E-01  .28248220E-02
#    203.70582      .14584379     -.41824796E-01  .97351251E-02
#    73.367919      .33024276     -.10332583      .24183443E-01
#    28.581467      .41681415     -.19652908      .47559978E-01
#    11.761203      .18931791     -.83235262E-01  .20440947E-01
#    3.3007466      .11484840E-01  .54123374     -.15893051
#    1.1726933     -.12447213E-02  .57878643     -.31178269
#    .17516272      .41528248E-03  .28747026E-01  .62105700
#    .64711650E-01 -.19432442E-03 -.95138833E-02  .52011259
#  eigenvalue     -58.4991509     -4.9089102      -.3926792
#  occupation       2.0000000      2.0000000      2.0000000
#                      2p             3p
#    441.90274     -.16435311E-02 -.28905598E-03
#    104.55154     -.13170890E-01 -.24414441E-02
#    33.315331     -.61590804E-01 -.10927159E-01
#    12.287168     -.18821023     -.36497214E-01
#    4.8599473     -.36021108     -.64028125E-01
#    1.9599439     -.40771671     -.97101441E-01
#    .78443478     -.18869456      .14601522E-01
#    .18905273     -.99053561E-02  .50231737
#    .55678947E-01  .11873820E-02  .59904961
#  eigenvalue      -3.2169717      -.2093598
#  occupation    3 *2.0000000   3 * .3333333
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  Al(2P) 13s10p (uncontracted)  <---
# SCF energy is     -241.8748933170 a.u. (virial theorem =  2.000000000)
# H. Horn, Oct. 91
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    101673.18332      .16339897126E-03 -.42478240357E-04 -.98117099543E-05
#    15238.029767      .12677203854E-02 -.32991559242E-03 -.76022776233E-04
#    3467.9211801      .66084787327E-02 -.17259718260E-02 -.39926081249E-03
#    981.80292921      .27079191023E-01 -.71610216753E-02 -.16500705909E-02
#    319.84340642      .90171696551E-01 -.24678732304E-01 -.57373502381E-02
#    114.90335892      .23341519952     -.69703171059E-01 -.16176805259E-01
#    44.230872198      .40627868666     -.15047475702     -.35950290006E-01
#    17.720004261      .33345392338     -.19010826692     -.46074237150E-01
#    6.3760976588      .57724287573E-01  .90194433410E-01  .22162018344E-01
#    2.6253917664     -.49020806126E-02  .58874311402      .19088378993
#    1.0278858240      .22025636000E-02  .45120366859      .26924108340
#    .17939829216     -.43997288295E-03  .18012476276E-01 -.62520210909
#    .64766696769E-01  .18714359640E-03 -.51088166820E-02 -.52722221429
#  eigenvalue        -58.5001006        -4.9101105         -.3930443
#  occupation          2.0000000         2.0000000         2.0000000
#                         2p                3p
#    604.89497315      .95925847062E-03 -.17446772381E-03
#    143.30683642      .79099800726E-02 -.14133312240E-02
#    45.953313082      .38713148445E-01 -.71278796395E-02
#    17.089966156      .12941612684     -.23640392539E-01
#    6.9024552229      .28594219523     -.55228067322E-01
#    2.8650924237      .40277986026     -.75124597977E-01
#    1.1941656759      .30332256926     -.76052465453E-01
#    .46628786709      .61000718146E-01  .11426942952
#    .14880156214     -.58253502548E-03  .54627287838
#    .48113149291E-01  .77707982765E-03  .49043029779
#  eigenvalue         -3.2177671         -.2097135
#  occupation      3 * 2.0000000     3 *  .3333333
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  Al(2P) 15s12p  <---
# SCF energy is     -241.8763584439 a.u. (virial theorem =  2.000000000)
# H. Horn, Dec. 91
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    390911.62280      .30390020231E-04 -.79060711478E-05  .18278523602E-05
#    58552.131470      .23623499579E-03 -.61340208049E-04  .14117033835E-04
#    13325.231083      .12398092467E-02 -.32324976747E-03  .74894964977E-04
#    3773.9107696      .52022904942E-02 -.13550810777E-02  .31128031331E-03
#    1230.9252794      .18542121223E-01 -.49002112490E-02  .11390931957E-02
#    444.18207327      .57057843844E-01 -.15339062172E-01  .35223679193E-02
#    172.98075234      .14723202816     -.42236674532E-01  .99133545548E-02
#    71.404651440      .29491856391     -.94825510548E-01  .21956403319E-01
#    30.815061920      .38158731904     -.16606676950      .40679986847E-01
#    13.549854113      .22240801476     -.13466864122      .31805031437E-01
#    4.9931204147      .26070340466E-01  .21825804885     -.54988672463E-01
#    2.1702954031     -.24144424153E-02  .58015681921     -.20976495503
#    .92151393471      .12267113954E-02  .35112830041     -.22751728573
#    .18192946185     -.21719627061E-03  .12313080547E-01  .62609695239
#    .65013418045E-01  .84551231572E-04 -.30721530412E-02  .53294380332
#  eigenvalue        -58.5008493        -4.9105424         -.3932646
#  occupation          2.0000000         2.0000000         2.0000000
#                         2p                3p
#    1487.9288001      .20212806816E-03 -.36031137819E-04
#    352.61610178      .17538339255E-02 -.31839281191E-03
#    114.27847825      .94578586690E-02 -.16927341860E-02
#    43.263402008      .36921543721E-01 -.67809032077E-02
#    18.006948808      .10906663749     -.19938203446E-01
#    7.9577668647      .23289734653     -.44574514960E-01
#    3.6041351087      .34660179449     -.64601619077E-01
#    1.6432322430      .33423976518     -.75726558872E-01
#    .73789494707      .14747940247      .58526688680E-03
#    .25685663476      .12017164903E-01  .28984055535
#    .97317359939E-01 -.85015310447E-03  .54246291279
#    .36874004690E-01  .42840418082E-03  .30019432411
#  eigenvalue         -3.2181811         -.2098433
#  occupation      3 * 2.0000000     3 *  .3333333
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  Al(2P) 17s12p  <---
# SCF energy is     -241.8765749581 a.u. (virial theorem =  2.000000000)
# H. Horn, Dec. 91
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    751948.66617     -.13421335886E-04 -.34861030918E-05 -.80449181918E-06
#    112609.70362     -.10433210786E-03 -.27152404583E-04 -.62737557050E-05
#    25627.149074     -.54841772080E-03 -.14242171332E-03 -.32850159669E-04
#    7258.4850589     -.23089081391E-02 -.60271302996E-03 -.13936357517E-03
#    2367.8070891     -.83309974593E-02 -.21755097919E-02 -.50171910857E-03
#    854.69700402     -.26417963653E-01 -.70237874249E-02 -.16273356468E-02
#    333.23606342     -.73443646426E-01 -.19984307830E-01 -.46196094317E-02
#    138.00747280     -.17184039139     -.50435693854E-01 -.11785181156E-01
#    59.942936426     -.31041980030     -.10397135026     -.24383480989E-01
#    27.034059564     -.35669190596     -.16579987803     -.40318015209E-01
#    12.371177168     -.18353052527     -.11063027503     -.27109480533E-01
#    4.8203648917     -.19994354509E-01  .23725771194      .64020413529E-01
#    2.1238126281      .12757971834E-02  .56905610679      .19843148131
#    .92541258975     -.98151847069E-03  .33991445672      .24071371160
#    .24054287928      .30149909757E-03  .19125987839E-01 -.30885690314
#    .11270021756     -.20667468284E-03 -.69397690791E-02 -.60426667821
#    .48330790650E-01  .61466455226E-04  .17032812372E-02 -.25856176907
#  eigenvalue        -58.5009508        -4.9106092         -.3933812
#  occupation          2.0000000         2.0000000         2.0000000
#                         2p                3p
#    1489.4419001      .20177122443E-03  .35966626308E-04
#    352.97369306      .17508109203E-02  .31786263310E-03
#    114.39458007      .94424704664E-02  .16899301392E-02
#    43.307241650      .36868004006E-01  .67714105131E-02
#    18.025264241      .10892874007      .19911792408E-01
#    7.9666336762      .23265901004      .44531686913E-01
#    3.6086279509      .34643587076      .64563348777E-01
#    1.6454203026      .33440809866      .75738384802E-01
#    .73890093874      .14784900896     -.27732144350E-03
#    .25768837110      .12092938258E-01 -.28816943544
#    .97646087752E-01 -.84799939820E-03 -.54331500021
#    .36867939417E-01  .43037669588E-03 -.30134537079
#  eigenvalue         -3.2182410         -.2099332
#  occupation      3 * 2.0000000     3 *  .3333333
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef    definitions=  1
2P(DZ)   basis=al DZ
$ehtao
*
2P(DZ)   ehtdata   (4d20.14)
# SCF energy is     -241.8551662242 a.u.
#
     1  s      eigenvalue=-.58495401811422D+02   nsaos=6
 .38016505031850D+00 .69703795767234D+00 .21795142069091D-01-.48832817019759D-02
 .14148065825447D-02-.66024800747934D-03
     2  s      eigenvalue=-.49046768015444D+01   nsaos=6
 .10656211426978D+00 .30808181005444D+00-.54542717105406D+00-.56916013582849D+00
-.28123833037716D-01 .91686877448781D-02
     3  s      eigenvalue=-.39076393803014D+00   nsaos=6
 .24695764501601D-01 .74277706349770D-01-.16029267866501D+00-.30936738312760D+00
 .60969931822756D+00 .53221649270227D+00
     1  p      eigenvalue=-.32123937341546D+01   nsaos=4
 .71614577874866D+00 .38103609895962D+00 .39760506380400D-01-.60192978377655D-02
     2  p      eigenvalue=-.20837766140399D+00   nsaos=4
 .13804972210862D+00 .78184661022271D-01-.35502513049472D+00-.76287504871618D+00
$end 


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