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# RCS #####################################################################
# $Id: na,v 1.4 1992/08/27 16:30:53 ansgar Exp $  
# $Log: na,v $
# Revision 1.4  1992/08/27  16:30:53  ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.3  1992/08/14  11:23:12  chris
# comments to additional p-GTO
#
# Revision 1.2  1992/08/12  14:06:26  chris
# Polarisationsfunktionen SVP, DZP, TZP
#
# Revision 1.1  1992/04/28  11:06:44  cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
#                   BASIS SET LIBRARY FOR SODIUM
#                         (fully optimized)
#
###############################################################################
#       HF limit : E(2S) = -161.85891 a.u. (C. Froese Fischer, 1977)
###############################################################################
#       Roothaan parameters for Na(2S) in symmetry I:
#        a = 0      b = 0
###############################################################################
#
*
na SV
# na    (10s5p) / [4s1p]     {5311/5}
# Only a factor for splitting the exponent of the 2s-shell in the sz9s5p basis
# was optimized. Therefor this is no minimum on the energy surface!
# SCF energy is     -161.7917031467 a.u. (virial theorem =  1.999692746)
# A. Schaefer, Jan. 92
*
   5  s
  4098.2003908     -.58535911879E-02
  616.49374031     -.43647161872E-01
  139.96644001     -.19431465884
  39.073441051     -.48685065731
  11.929847205     -.41881705137
   3  s
  20.659966030      .85949689854E-01
  1.9838860978     -.56359144041
  .64836323942     -.51954009048
   1  s
  .52443967404E-01  1.0000000000
   1  s
  .28048160742E-01  1.0000000000
   5  p
  75.401862017     .154353625324E-01
  17.274818978     .997382931840E-01
  5.1842347425     .312095939659
  1.6601211973     .492956748074
  .51232528958     .324203983180
*
na SVP
*
-> na SV
-> na P
*
na DZ
# na    (11s5p) / [6s2p]     {521111/41}
# SCF energy is     -161.8381829223 a.u. (virial theorem =  2.000000000)
# A. Schaefer, Feb. 92
*
   5  s
  28048.884797      .46752375687E-03
  4207.0284406      .36133313466E-02
  957.88477766      .18529180011E-01
  272.15296475      .71293975062E-01
  91.091312119      .19046447410
   2  s
  38.078679609      .41823582126
  20.306999872      .45441713959
   1  s
  9.2665418351      1.0000000000
   1  s
  2.2160241629      1.0000000000
   1  s
  .69205019147      1.0000000000
   1  s
  .40524497194E-01  1.0000000000
   4  p
  75.430599161      .15424950859E-01
  17.277911860      .99754770477E-01
  5.1829377222      .31216741273
  1.6602128738      .49268483296
   1  p
  .51271194274      1.0000000000
*
na DZP
*
-> na DZ
-> na P
*
na TZ
# na    (12s6p) / [7s2p]     {5121111/51}
# SCF energy is     -161.8519976833 a.u. (virial theorem =  2.000000001)
# A. Schaefer, Feb. 92
*
   5  s
  48876.198147      .30495709844E-03
  7327.2863708      .23632832600E-02
  1667.4194652      .12268450799E-01
  471.58101196      .49625176611E-01
  152.93669811      .15949591775
   1  s
  54.355855466      1.0000000000
   2  s
  20.765222811      .40072046428
  8.3599495733      .18337372711
   1  s
  2.1480945935      1.0000000000
   1  s
  .68819414237      1.0000000000
   1  s
  .60477104119E-01  1.0000000000
   1  s
  .27134094349E-01  1.0000000000
   5  p
  137.96254761      .59264627843E-02
  32.209105361      .42543992714E-01
  9.9746379096      .16644534833
  3.4780930022      .36814914529
  1.2284371548      .45781035245
   1  p
  .41731936406      1.0000000000
*
na TZP
*
-> na TZ
-> na P
*
na P
# additional p-GTO
# Ref.: R. Ahlrichs 12.08.92, as steeper s-GTO of SV.
# which is optimal for NanClm: C. Ochsenfeld.
*
  1  p
  .052   1.00
*
na (9s5p)[3s1p]
# na    (9s5p) / [3s1p]     {531/5}
# SCF energy is     -161.7910249405 a.u. (virial theorem =  2.000000000)
# A. Schaefer, Jan. 92
*
   5  s
  4098.2003908     -.58535911879E-02
  616.49374031     -.43647161872E-01
  139.96644001     -.19431465884
  39.073441051     -.48685065731
  11.929847205     -.41881705137
   3  s
  20.659966030      .85949689854E-01
  1.9838860978     -.56359144041
  .64836323942     -.51954009048
   1  s
  .38353054998E-01  1.0000000000
   5  p
  75.401862017      .15435362532E-01
  17.274818978      .99738293184E-01
  5.1842347425      .31209593966
  1.6601211973      .49295674807
  .51232528958      .32420398318
*
na (10s6p)[6s2p]
# na    (10s6p) / [6s2p]     {511111/51}
# SCF energy is     -161.8476063847 a.u. (virial theorem =  1.999999991)
# H. Horn, Aug. 91
*
   5  s
  25673.554      .66910449E-03
  3850.9281      .51689886E-02
  876.39328      .26482628E-01
  247.88880      .10242799
  80.381955      .29147948
   1  s
  28.455576      1.0000000
   1  s
  10.526026      1.0000000
   1  s
  2.1656291      1.0000000
   1  s
  .68518406      1.0000000
   1  s
  .40691976E-01  1.0000000
   5  p
  138.08264      .58168546E-02
  32.237985      .41758728E-01
  9.9847653      .16339925
  3.4818053      .36164777
  1.2298071      .44996514
   1  p
  .41810309      1.0000000
*
na (11s7p)[6s3p]
# na    (11s7p) / [6s3p]     {521111/511}
# SCF energy is     -161.8508456107 a.u. (virial theorem =  2.000000001)
# H. Horn, Sep. 91
*
   5  s
  28068.246275      .46750860548E-03
  4209.8657300      .36133542737E-02
  958.50055366      .18530359999E-01
  272.32785099      .71298572038E-01
  91.159620781      .19046052124
   2  s
  38.115356790      .41808993984
  20.323069715      .45497443240
   1  s
  9.2700764487      1.0000000000
   1  s
  2.2175588210      1.0000000000
   1  s
  .69279320092      1.0000000000
   1  s
  .40723005993E-01  1.0000000000
   5  p
  243.15496602      .23098767711E-02
  57.363819091      .17882257242E-01
  18.092421670      .79672754573E-01
  6.5730214120      .22496194750
  2.5202991185      .38993858534
   1  p
  .95911825013      1.0000000000
   1  p
  .35102557367      1.0000000000
*
###############################################################################
# atomic SCF calculation of --->  Na(2S) 10s6p (uncontracted) <---
# SCF energy is     -161.8483666006 a.u. (virial theorem =  1.999999999)
# derived from Huzinaga 10s6p E(2S)=-161.83635
# H. Horn, Aug. 91
###############################################################################
#    exponents        coefficients
#                      1s             2s             3s
#    23093.884      .68170406E-03 -.16514000E-03  .24530753E-04
#    3464.6435      .52540176E-02 -.13038354E-02  .19559739E-03
#    788.78326      .26841164E-01 -.65269928E-02  .96566817E-03
#    223.38914      .10196903     -.26872855E-01  .40641017E-02
#    72.721683      .27944996     -.76269981E-01  .11276655E-01
#    26.101761      .44875591     -.17744154      .27793239E-01
#    9.9080851      .27545016     -.12508293      .18196647E-01
#    2.1649044      .18072325E-01  .54988179     -.92293506E-01
#    .68346452     -.28988301E-02  .58014440     -.20511358
#    .40700202E-01  .30773436E-03  .10340070E-01  1.0407786
#  eigenvalue     -40.4755085     -2.7940930      -.1809482
#  occupation       2.0000000      2.0000000      1.0000000
#                      2p
#    138.09111      .57946482E-02
#    32.239221      .41603460E-01
#    9.9848739      .16279624
#    3.4817739      .36031459
#    1.2298179      .44829306
#    .41810340      .23043187
#  eigenvalue      -1.5158841
#  occupation    3 *2.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  Na(2S) 11s7p (uncontracted) <---
# SCF energy is     -161.8542617614 a.u. (virial theorem =  2.000000000)
# derived from Huzinaga 11s7p E(2S)=-161.84807
# H. Horn, Sep. 91
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    31859.183224      .45617517806E-03 -.11152469836E-03 -.16544481076E-04
#    4777.7625020      .35285365987E-02 -.86291913803E-03 -.12779055766E-03
#    1087.3282679      .18161678341E-01 -.44900698916E-02 -.66707612150E-03
#    307.63114781      .71380085319E-01 -.18061607218E-01 -.26775426245E-02
#    99.890644090      .21167614953     -.57914668030E-01 -.86662877354E-02
#    35.542324286      .41560193748     -.13717036258     -.20615880241E-01
#    13.351445613      .37367900573     -.19441064137     -.30463224223E-01
#    4.4475287277      .63146999590E-01  .83051419002E-01  .15180942615E-01
#    1.6809542276     -.56841028754E-02  .60709526592      .10937699810
#    .58554262086      .21753555426E-02  .44372098225      .17994503840
#    .41053097497E-01 -.15607761444E-03  .59821425875E-02 -1.0455474410
#  eigenvalue        -40.4770630      -2.7964700       -.1810951
#  occupation          2.0000000         2.0000000         1.0000000
#                         2p
#    243.19632601      .22468576562E-02
#    57.371665115      .17395258146E-01
#    18.099656464      .77459468294E-01
#    6.5735410292      .21905957609
#    2.5196361199      .37921307365
#    .96014838772      .39345813146
#    .35145491569      .16261304861
#  eigenvalue         -1.5177071
#  occupation       3 *2.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  Na(2S) 12s9p (uncontracted) <---
# SCF energy is     -161.8560302465 a.u. (virial theorem =  2.000000000)
# derived from 12s9p = 12s/6s (631111) 9p/5p (42111) from hondo library
# default dunning contraction E(2S)=-161.845887
# H. Horn, Sep. 91
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    31750.425470      .45812798499E-03 -.11197908051E-03  .16986243772E-04
#    4761.4672119      .35435109595E-02 -.86674899680E-03  .13041424038E-03
#    1083.6196769      .18237814694E-01 -.45072902467E-02  .68677821820E-03
#    306.58102322      .71658751250E-01 -.18141617261E-01  .27230850083E-02
#    99.545745039      .21237880480     -.58087954000E-01  .89551850271E-02
#    35.415562424      .41630321737     -.13769173789      .20788038383E-01
#    13.297037596      .37298984542     -.19390473662      .31931212393E-01
#    4.3877653447      .62469718817E-01  .86146494474E-01 -.19189743441E-01
#    1.6747257710     -.62834051269E-02  .60453876152     -.10263032820
#    .58860838872      .24443399052E-02  .44130229793     -.19887046894
#    .56403979268E-01 -.44490299120E-03  .13030764277E-01  .65590309162
#    .23069677076E-01  .24322334822E-03 -.56752903544E-02  .43122935797
#  eigenvalue        -40.4768559        -2.7963646         -.1820236
#  occupation          2.0000000         2.0000000         1.0000000
#                         2p
#    689.33846531      .37626143712E-03
#    163.41279100      .31915722934E-02
#    52.738292770      .16397815500E-01
#    19.762425029      .59949780869E-01
#    8.1114751500      .15919354327
#    3.4889896380      .29061031382
#    1.5088518755      .36380960871
#    .64284707511      .28179497823
#    .26046938326      .77747061618E-01
#  eigenvalue         -1.5176634
#  occupation       3 *2.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  Na  14s9p (uncontracted) <---
# SCF energy is     -161.8584370818 a.u. (virial theorem =  2.000000000)
# H. Horn, Sep. 91
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    128983.96170     -.79638839013E-04  .19413892885E-04 -.29255318819E-05
#    19325.397745     -.61835158793E-03  .15149870292E-03 -.22749682169E-04
#    4398.1782277     -.32377123408E-02  .78966419354E-03 -.11920766580E-03
#    1245.5002338     -.13441868300E-01  .33296320243E-02 -.49939037540E-03
#    406.12829947     -.46584429784E-01  .11628704933E-01 -.17615665619E-02
#    146.38046993     -.13280079867      .35321010180E-01 -.53055136117E-02
#    56.770624892     -.29013240439      .84715496329E-01 -.13005627119E-01
#    23.238128393     -.40329747720      .16021234145     -.24479006415E-01
#    9.7383862833     -.24132533217      .13338547708     -.21968016668E-01
#    3.1455878231     -.24444754859E-01 -.25563480594      .47199158659E-01
#    1.2721344880      .32467961441E-02 -.58995610662      .11234500992
#    .49609983518     -.13941186909E-02 -.30650212936      .17310957847
#    .58570908644E-01  .23898128964E-03 -.61187677032E-02 -.64358022211
#    .23344006904E-01 -.12207153065E-03  .22129513600E-02 -.45348249327
#  eigenvalue        -40.4782393        -2.7968751         -.1820760
#  occupation          2.0000000         2.0000000         1.0000000
#                         2p
#    690.02808061     -.37562228078E-03
#    163.56938429     -.31866976044E-02
#    52.783476894     -.16379003297E-01
#    19.777245383     -.59888023090E-01
#    8.1199829651     -.15895776291
#    3.4924788410     -.29069271221
#    1.5092323157     -.36396529422
#    .64335696718     -.28158214473
#    .26090569846     -.78033977639E-01
#  eigenvalue         -1.5180133
#  occupation       3 *2.0000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef    definitions=  1
2S(DZ)   basis=na DZ
$ehtao
*
2S(DZ)   ehtdata   (4d20.14)
# SCF energy is     -161.8381829223 a.u.
#
     1  s      eigenvalue=-.40475381391521D+02   nsaos=6
 .29977832199510D+00 .57848340531040D+00 .22586019477041D+00 .17084458955652D-01
-.25340301379642D-02 .27585670572030D-03
     2  s      eigenvalue=-.27922686077224D+01   nsaos=6
-.76942136563634D-01-.21629987895964D+00-.11614035081675D+00 .54332738471076D+00
 .59219417665724D+00 .10595056048331D-01
     3  s      eigenvalue=-.18060873455068D+00   nsaos=6
-.11434003603515D-01-.33328259280829D-01-.16943013060629D-01 .90198882824807D-01
 .20674080159426D+00-.10402087230272D+01
     1  p      eigenvalue=-.15129858927022D+01   nsaos=2
 .79262473542202D+00 .32406920288953D+00
$end
Modified: Fri May 13 21:29:14 1994 GMT
Page accessed 4061 times since Sun May 30 15:24:21 1999 GMT