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# RCS #####################################################################
# $Id: n,v 1.4 1992/08/27 16:30:53 ansgar Exp $  
# $Log: n,v $
# Revision 1.4  1992/08/27  16:30:53  ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.3  1992/08/14  11:20:05  chris
# comments to additional d-GTO
#
# Revision 1.2  1992/08/12  13:57:37  chris
# Polarisationsfunktionen SVP, DZP, TZP
#
# Revision 1.1  1992/04/28  11:06:42  cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
#                    BASIS SET LIBRARY FOR NITROGEN
#                           (fully optimized)
#
###############################################################################
#       HF limit : E(4S) = -54.400934 a.u. (C. Froese Fischer, 1977)
###############################################################################
#       Roothaan parameters for N(4S) in symmetry I:
#        a = 1      b = 2
###############################################################################
#
*
n SV
# n     (7s4p) / [3s2p]     {511/31}
# SCF energy is      -54.3329250250 a.u. (virial theorem =  2.000000000)
# A. Schaefer, Nov. 91
*
   5  s
  1712.8415853     -.53934125305E-02
  257.64812677     -.40221581118E-01
  58.458245853     -.17931144990
  16.198367905     -.46376317823
  5.0052600809     -.44171422662
   1  s
  .58731856571      1.0000000000
   1  s
  .18764592253      1.0000000000
   3  p
  13.571470233     -.40072398852E-01
  2.9257372874     -.21807045028
  .79927750754     -.51294466049
   1  p
  .21954348034      1.0000000000
*
n SVP
*
-> n SV
-> n P
*
n DZ
# n     (8s4p) / [4s2p]     {5111/31}
# SCF energy is      -54.3794821043 a.u. (virial theorem =  2.000000003)
# H. Horn, Aug. 91
*
   5  s
  5071.9892      .17067238E-02
  761.41791      .13087696E-01
  173.18418      .65098252E-01
  48.670390      .23051603
  15.331448      .53300474
   1  s
  5.0186710      1.0000000
   1  s
  .83554772      1.0000000
   1  s
  .24626814      1.0000000
   3  p
  13.550722      .40630840E-01
  2.9178682      .22085799
  .79831252      .51860142
   1  p
  .21900125      1.0000000
*
n DZP
*
-> n DZ
-> n P
*
n TZ
# n     (10s6p) / [6s3p]     {511111/411}
# SCF energy is      -54.3988903986 a.u. (virial theorem =  2.000000001)
# A. Schaefer, Feb. 92
*
   5  s
  11913.416756     -.52297017365E-03
  1786.7213834     -.40428404036E-02
  406.59012834     -.20772715125E-01
  114.92525065     -.81183137849E-01
  37.105883422     -.23871497395
   1  s
  12.971676198      1.0000000000
   1  s
  4.7302291164      1.0000000000
   1  s
  1.2525184258      1.0000000000
   1  s
  .51260071231      1.0000000000
   1  s
  .17939714002      1.0000000000
   4  p
  49.218758392      .55526953476E-02
  11.348935304      .38054617957E-01
  3.4285088246      .14941412242
  1.1799512559      .34898187368
   1  p
  .41726122577      1.0000000000
   1  p
  .14295131280      1.0000000000
*
n TZP
*
-> n TZ
-> n P
*
n P
# additional d-GTO
# Ref.: R. Ahlrichs 12.08.92
*
   1  d
  1.00   1.00
*
n (6s3p)[3s2p]
# n     (6s3p) / [3s2p]     {411/21}
# SCF energy is     -54.27179287583 a.u.  (virial theorem =  2.000000000)
# A. Schaefer, Nov. 91
*
   4  s
  1826.4762410     -.58342960338E-02
  274.67901743     -.43621994325E-01
  62.273492941     -.19677746877
  17.141698186     -.52943054674
   1  s
  5.1342950670      1.0000000000
   1  s
  .42353488165      1.0000000000
   2  p
  6.1497165068     -.11678870026
  1.2673265660     -.47146420508
   1  p
  .29455195846      1.0000000000
*
n (7s3p)[3s2p]
# n     (7s3p) / [3s2p]     {511/21}
# SCF energy is      -54.2992380113 a.u. (virial theorem =  1.999999992)
# A. Schaefer, Nov. 91
*
   5  s
  1715.4008272      .53308737834E-02
  258.03219709      .39758005987E-01
  58.545572168      .17729492987
  16.224724226      .45881978662
  5.0142512277      .43783112412
   1  s
  .59100372723      1.0000000000
   1  s
  .19030798750      1.0000000000
   2  p
  6.1312055597     -.11658497998
  1.2633235027     -.47150618933
   1  p
  .29312866834      1.0000000000
*
n (8s4p)[3s2p]
# n     (8s4p) / [3s2p]     {611/31}
# SCF energy is      -54.3449634602 a.u. (virial theorem =  2.000000001)
# A. Schaefer, Nov. 91
*
   6  s
  4158.5531355      .18164921736E-02
  624.49088129      .13886660817E-01
  142.06751062      .68165617722E-01
  39.974437946      .23109497887
  12.735122744      .47493635155
  4.3719643424      .36041341979
   1  s
  .58161678161      1.0000000000
   1  s
  .18313659647      1.0000000000
   3  p
  13.569753714      .40214953102E-01
  2.9254812621      .21883453817
  .79917417105      .51468828494
   1  p
  .21949328338      1.0000000000
*
n (9s5p)[4s3p]
# n     (9s5p) / [4s3p]     {6111/311}
# SCF energy is     -54.38925397045 a.u.  (virial theorem =  2.000000001)
# A. Schaefer, Nov. 91
*
   6  s
  13579.109654     -.58582961681E-03
  2036.2730225     -.45323199699E-02
  463.32847433     -.23367761986E-01
  130.85458115     -.92532623307E-01
  42.032113578     -.28363732999
  14.354280092     -.61121795938
   1  s
  4.8913815923      1.0000000000
   1  s
  .84054566036      1.0000000000
   1  s
  .24652230617      1.0000000000
   3  p
  26.670629781     -.15256004440E-01
  5.9608995265     -.95414711646E-01
  1.7443534808     -.31120692164
   1  p
  .55617042596      1.0000000000
   1  p
  .17341225857      1.0000000000
*
n (9s5p)[5s3p]
# n     (9s5p) / [5s3p]     {51111/311}
# SCF energy is      -54.3956837255 a.u. (virial theorem =  2.000000041)
# H. Horn, Aug. 91
*
   5  s
  9810.2727      .67554081E-03
  1471.5960      .52153997E-02
  334.91466      .26646439E-01
  94.719966      .10208185
  30.669446      .28439816
   1  s
  10.819554      1.0000000
   1  s
  3.9873030      1.0000000
   1  s
  .74483341      1.0000000
   1  s
  .22470175      1.0000000
   3  p
  26.671642      .14641725E-01
  5.9564688      .91683358E-01
  1.7441906      .29842148
   1  p
  .55633974      1.0000000
   1  p
  .17316055      1.0000000
*
n (11s7p)[6s4p]
# n     (11s7p) / [6s4p]     {611111/4111}
# SCF energy is      -54.4000231625 a.u.  (virial theorem =  1.999999991)
# A. Schaefer, Feb. 92
*
   6  s
  28016.087941     -.20323525613E-03
  4198.9694872     -.15765548301E-02
  955.56746075     -.82143938903E-02
  270.38975280     -.33626277084E-01
  87.788106660     -.11203841114
  31.084483565     -.29340180765
   1  s
  11.526130799      1.0000000000
   1  s
  4.3535263849      1.0000000000
   1  s
  1.0998464497      1.0000000000
   1  s
  .45209222186      1.0000000000
   1  s
  .16642497078      1.0000000000
   4  p
  87.209673567     -.21632883267E-02
  20.480698373     -.16082754523E-01
  6.3467619054     -.69598035657E-01
  2.2622505501     -.20318433600
   1  p
  .86156976645      1.0000000000
   1  p
  .32970952761      1.0000000000
   1  p
  .12209873543      1.0000000000
*
n (13s8p)[8s5p]
# n     (13s8p) / [8s5p]     {61111111/41111}
# SCF energy is      -54.4008073560 a.u. (virial theorem =  2.000000011)
# H. Horn, Okt. 91
*
   6  s
  95630.809458      .39129041122E-04
  14346.174993      .30348704654E-03
  3266.3047300      .15925207109E-02
  924.88374404      .66721442190E-02
  301.54244566      .23685431267E-01
  108.67405548      .72006080996E-01
   1  s
  42.151647513      1.0000000000
   1  s
  17.271131247      1.0000000000
   1  s
  7.3970846393      1.0000000000
   1  s
  3.2275502735      1.0000000000
   1  s
  1.0161595792      1.0000000000
   1  s
  .39701717315      1.0000000000
   1  s
  .15141804208      1.0000000000
   4  p
  150.08215509     -.86121513977E-03
  35.506802570     -.68454602866E-02
  11.248290053     -.31771643823E-01
  4.0898739977     -.10526381113
   1  p
  1.6217042186      1.0000000000
   1  p
  .66395886412      1.0000000000
   1  p
  .27071801628      1.0000000000
   1  p
  .10678108767      1.0000000000
*
###############################################################################
# atomic SCF calculation of --->  N(4S) 6s3p (uncontracted)  <---
# SCF energy is      -54.2832845859 a.u. (virial theorem =  2.000000000)
# derived from Huzinaga 8s4p E(4S)=-54.28328003477
# A. Schaefer, Nov. 91
###############################################################################
#     exponents         coefficients
#                         1s                2s
#    1483.8231588     -.66162100911E-02  .13810573112E-02
#    223.52169779     -.48625962211E-01  .11302988384E-01
#    50.945646529     -.20956578922      .44516078784E-01
#    14.341874054     -.48138869286      .15967452786
#    4.5614628065     -.39562291086      .11873776641
#    .41814156986     -.13627280565E-01 -1.0412929502
#  eigenvalue        -15.6203589         -.9033902
#  occupation          2.0000000         2.0000000
#                         2p
#    6.1397918389     -.11599985411
#    1.2660123134     -.46772582272
#    .29427007922     -.61985602243
#  eigenvalue          -.5361277
#  occupation      3 * 1.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  N(4S) 7s3p (uncontracted)  <---
# SCF energy is      -54.3398403852 a.u. (virial theorem =  2.000000001)
# derived from Huzinaga 8s4p E(4S)=-54.33983107167
# A. Schaefer, Nov. 91
###############################################################################
#     exponents         coefficients
#                         1s                2s
#    1761.3350072      .53461263618E-02  .11726067882E-02
#    264.93799060      .39831237024E-01  .90251678464E-02
#    60.130508911      .17777786964      .41196951416E-01
#    16.673356817      .45847340701      .13235741756
#    5.1223105977      .44652779160      .19142032496
#    .78090577274      .35015115966E-01 -.50375869494
#    .23732689870     -.91811236234E-02 -.61785694559
#  eigenvalue        -15.6245410         -.9384651
#  occupation          2.0000000         2.0000000
#                         2p
#    6.1204708971     -.11608563740
#    1.2598869022     -.47027659728
#    .29131972739     -.61817252877
#  eigenvalue          -.5483414
#  occupation      3 * 1.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  N(4S) 7s4p (uncontracted)  <---
# SCF energy is      -54.3733789199 a.u. (virial theorem =  2.000000000)
# A. Schaefer, Nov. 91
###############################################################################
#     exponents         coefficients
#                         1s                2s
#    1759.1641884     -.53534865215E-02  .11737051802E-02
#    264.61297144     -.39882509485E-01  .90377749350E-02
#    60.057331899     -.17796766892      .41213907670E-01
#    16.651218008     -.45873011799      .13251614320
#    5.1142478926     -.44625547736      .19093983971
#    .77349135064     -.34839519205E-01 -.51071214831
#    .23503320966      .92024180616E-02 -.61096880039
#  eigenvalue        -15.6200115         -.9417874
#  occupation          2.0000000         2.0000000
#                         2p
#    13.542858829     -.39926510141E-01
#    2.9164692801     -.21709658646
#    .79734998171     -.51001831174
#    .21862625832     -.46250898116
#  eigenvalue          -.5619654
#  occupation      3 * 1.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  N(4S) 8s4p (uncontracted)  <---
# SCF energy is      -54.3850447968 a.u. (virial theorem =  2.000000001)
# derived from Huzinaga 8s4p E(4S)=-54.38493035152
# H. Horn, Aug. 91
###############################################################################
#     exponents         coefficients
#                         1s                2s
#    4231.5215606      .18003148301E-02  .40032346347E-03
#    635.48014327      .13772781927E-01  .30092860898E-02
#    144.62290131      .67395863481E-01  .15603353749E-01
#    40.749218437      .22803223615      .53728445824E-01
#    13.017705984      .46322110615      .14607530958
#    4.4460389155      .36195890806      .15969194126
#    .76069717242      .23634218535E-01 -.53305536765
#    .22912020144     -.53660511838E-02 -.59334372323
#  eigenvalue        -15.6260729         -.9420940
#  occupation          2.0000000         2.0000000
#                         2p
#    13.543883398      .39929905262E-01
#    2.9170996647      .21710434204
#    .79743480218      .51019927168
#    .21857042624      .46235860157
#  eigenvalue          -.5622361
#  occupation      3 * 1.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  N(4S) 9s5p (uncontracted)  <---
# SCF energy is      -54.3958852335 a.u. (virial theorem =  2.000000000)
# derived from Huzinaga 9s5p  E(4S)=-54.39547264727
# H. Horn, Aug. 91
###############################################################################
#     exponents         coefficients
#                         1s                2s
#    9155.4767788     -.68914646267E-03  .15045918840E-03
#    1373.5822980     -.53099885517E-02  .11906125414E-02
#    312.72551888     -.27077513437E-01  .59208977138E-02
#    88.545931663     -.10231905676      .24320982303E-01
#    28.756068391     -.27800416910      .67261299712E-01
#    10.245899468     -.44952883535      .15809686951
#    3.8442417476     -.27921558792      .12242154819
#    .74649707374     -.15534542229E-01 -.54938139585
#    .22474517076      .28938940761E-02 -.57849249156
#  eigenvalue        -15.6276583         -.9436627
#  occupation          2.0000000         2.0000000
#                         2p
#    26.666850584     -.14637091717E-01
#    5.9556702029     -.91646929705E-01
#    1.7439780226     -.29827680958
#    .55629124929     -.49757298328
#    .17314722202     -.33832118439
#  eigenvalue          -.5657818
#  occupation      3 * 1.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  N(4S) 10s6p (uncontracted)  <---
# SCF energy is      -54.3990974173 a.u. (virial theorem =  2.000000000)
# derived from Huzinaga 10s6p E(4S)=-54.398925
# H. Horn, Aug. 91
###############################################################################
#    exponents        coefficients
#                      1s             2s
#    11299.181     -.52993989E-03 -.11676555E-03
#    1694.6941     -.40944997E-02 -.90579320E-03
#    385.68171     -.20997541E-01 -.46728240E-02
#    109.08598     -.81404677E-01 -.18695991E-01
#    35.336131     -.23394247     -.57568016E-01
#    12.482232     -.43367277     -.13245163
#    4.6236177     -.34621444     -.17195593
#    1.2782304     -.40529392E-01  .15716504
#    .50689865      .85164446E-02  .59964166
#    .17764727     -.23860077E-02  .38274151
#  eigenvalue     -15.6282247      -.9449870
#  occupation       2.0000000      2.0000000
#                      2p
#    49.219303      .55513114E-02
#    11.348471      .38052558E-01
#    3.4283752      .14937516
#    1.1800106      .34889664
#    .41725494      .45825128
#    .14293366      .24518123
#  eigenvalue       -.5671616
#  occupation    3 *1.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  N(4S) 11s7p (uncontracted)  <---
# SCF energy is      -54.4003327709 a.u. (virial theorem =  2.000000000)
# derived from Huzinaga 11s7p E(4S)=-54.400122
# recommended contraction (Huzinaga) 11s/6s (611111) 7p/4p (4111)
# H. Horn, Aug. 91
###############################################################################
#    exponents        coefficients
#                      1s             2s
#    23785.347     -.20933852E-03  .46238059E-04
#    3565.2808     -.16234484E-02  .35702563E-03
#    811.42259     -.84364587E-02  .18777692E-02
#    229.71770     -.34258228E-01  .76458877E-02
#    74.792971     -.11095024      .26070611E-01
#    26.775996     -.27136734      .68504980E-01
#    10.223321     -.42518939      .14189567
#    4.0270046     -.28103960      .14588915
#    1.1171816     -.25958353E-01 -.23882956
#    .44109733      .54761133E-02 -.59095726
#    .16267774     -.16636661E-02 -.31657019
#  eigenvalue     -15.6287711      -.9452027
#  occupation       2.0000000      2.0000000
#                      2p
#    87.208377     -.21589418E-02
#    20.478941     -.16051188E-01
#    6.3465679     -.69461282E-01
#    2.2620433     -.20276996
#    .86164021     -.37251856
#    .32973931     -.40670305
#    .12207998     -.17775972
#  eigenvalue       -.5674521
#  occupation    3 *1.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  N(4S) 13s8p (uncontracted)  <---
# SCF energy is      -54.4008112061 a.u. (virial theorem =  2.000000000)
# derived from van Duijneveldt E(4S)=-54.400790
# Lit.: F.B. van Duijneveldt, IBM Technical Research Report RJ
#       945 (#16437), December 1971   {p.46}
# H. Horn, Sep. 91
###############################################################################
#    exponents        coefficients
#                         1s                2s
#    90865.522374      .39257887368E-04  .86687570266E-05
#    13611.295500      .30513316455E-03  .67055457884E-04
#    3097.7145488      .16000560446E-02  .35460974460E-03
#    877.33731364      .66982937306E-02  .14752458077E-02
#    286.18132553      .23690078765E-01  .53371485860E-02
#    103.27670302      .71455405268E-01  .16259287435E-01
#    40.189874307      .17632774876      .43504129090E-01
#    16.553351086      .32677592815      .89598064612E-01
#    7.1377725370      .36894258019      .14920555310
#    3.1411398718      .16858012909      .89090044680E-01
#    1.0107655477      .11398219024E-01 -.30537928877
#    .39465976694     -.11928857761E-02 -.57926646248
#    .15079524167      .53931744687E-03 -.26485606478
#  eigenvalue        -15.6289996         -.9452785
#  occupation          2.0000000         2.0000000
#                      2p
#    150.06048202     -.86110315449E-03
#    35.503153646     -.68468213668E-02
#    11.250836568     -.31760032291E-01
#    4.0898484962     -.10532989760
#    1.6211860972     -.24520091367
#    .66382175723     -.37614578548
#    .27074073739     -.35296890849
#    .10681132938     -.12927492580
#  eigenvalue          -.5675426
#  occupation       3 *1.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  N(4S) 15s10p (uncontracted)  <---
# SCF energy is      -54.4009141100 a.u. (virial theorem =  1.999999986)
# H.Horn Karlsruhe  Friday, 13.September 1991
###############################################################################
#    exponents        coefficients
#                         1s                2s
#    235408.84086      .11946476075E-04  .26320665236E-05
#    35301.176835      .92680591022E-04  .20434614250E-04
#    8039.5090911      .48722128570E-03  .10737108419E-03
#    2274.4520184      .20575182491E-02  .45459661554E-03
#    740.76308256      .74389529605E-02  .16475767935E-02
#    267.26521718      .23602516629E-01  .52916129043E-02
#    104.29182764      .65628659443E-01  .15042213811E-01
#    43.195819984      .15489781800      .37575536380E-01
#    18.688960509      .28913109405      .78419596752E-01
#    8.3572185704      .36406242850      .13091455995
#    3.7888759553      .21898838026      .12613748122
#    1.5258056965      .29496122309E-01 -.89601430955E-01
#    .69263420485     -.19595513259E-02 -.41715675381
#    .29688577761      .13746534992E-02 -.48588144673
#    .12550144665     -.18478193448E-03 -.15820328622
#  eigenvalue        -15.6290477         -.9453190
#  occupation          2.0000000         2.0000000
#                         2p
#    419.80903617      .14640614450E-03
#    99.236752790      .12635277086E-02
#    32.143678867      .66203247306E-02
#    12.104605654      .24917386141E-01
#    4.9665841220      .74284371776E-01
#    2.1680032209      .17272559434
#    .97772326279      .29206127419
#    .44312064276      .34883944484
#    .19901643776      .25771652518
#    .86422684455E-01  .70483813256E-01
#  eigenvalue          -.5675837
#  occupation       3 *1.0000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef    definitions=  1
4S(DZ)   basis=n  DZ
$ehtao
*
4S(DZ)   ehtdata   (4d20.14)
# SCF energy is      -54.3794821043 a.u.
#
     1  s      eigenvalue=-.15627661467924D+02   nsaos=4
 .64235545007608D+00 .42195270076726D+00 .36230629618247D-01-.88591129932184D-02
     2  s      eigenvalue=-.93954085585860D+00   nsaos=4
 .16410600959350D+00 .20568905072163D+00-.47629459717937D+00-.65387565531138D+00
     1  p      eigenvalue=-.56226391315869D+00   nsaos=2
 .67705984229696D+00 .46277852066535D+00
$end 
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