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# RCS #####################################################################
# $Id: f,v 1.5 1992/10/08 16:33:06 ansgar Exp $  
# $Log: f,v $
# Revision 1.5  1992/10/08  16:33:06  ansgar
# basis 'f (13s8p)[8s5p]' added
#
# Revision 1.4  1992/08/27  16:30:53  ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.3  1992/08/14  11:21:19  chris
# comments to additional d-GTO
#
# Revision 1.2  1992/08/12  14:04:02  chris
# Polarisationsfunktionen SVP, DZP, TZP
#
# Revision 1.1  1992/04/28  11:06:13  cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
#                   BASIS SET LIBRARY FOR FLUORINE
#                         (fully optimized)
#
###############################################################################
#       HF limit : E(2P) = -99.409349 a.u. (C. Froese Fischer, 1977)
###############################################################################
#       Roothaan parameters for F(2P) in symmetry I:
#        a = 24/25      b = 24/25
###############################################################################
#
*
f SV
# f     (7s4p) / [3s2p]     {511/31}
# SCF energy is      -99.2796895705 a.u.  (virial theorem =  2.000000000)
# A. Schaefer, Jan. 92
*
   5  s
  2894.8325990     -.53408255515E-02
  435.41939120     -.39904258866E-01
  98.843328866     -.17912768038
  27.485198001     -.46758090825
  8.5405498171     -.44653131020
   1  s
  1.0654578038      1.0000000000
   1  s
  .33247346748      1.0000000000
   3  p
  22.696633924     -.45212874436E-01
  4.9872339257     -.23754317067
  1.3491613954     -.51287353587
   1  p
  .34829881977      1.0000000000
*
f SVP
*
-> f SV
-> f P
*
f DZ
# f     (8s4p) / [4s2p]     {5111/31}
# SCF energy is      -99.3545187656 a.u. (virial theorem =  1.999999996)
# H. Horn, Aug. 91
*
   5  s
  8709.5462      .13935739E-02
  1307.4134      .10695073E-01
  297.36441      .53389308E-01
  83.602154      .19112479
  26.385121      .44987537
   1  s
  8.6499174      1.0000000
   1  s
  1.5043291      1.0000000
   1  s
  .43408405      1.0000000
   3  p
  22.665994      .34028872E-01
  4.9760341      .17865315
  1.3476543      .38497323
   1  p
  .34775168      1.0000000
*
f DZP
*
-> f DZ
-> f P
*
f TZ
# f     (10s6p) / [6s3p]     {511111/411}
# SCF energy is      -99.4048383121 a.u.  (virial theorem =  2.000000000)
# H. Horn, Aug. 91
*
   5  s
  20450.489      .51103495E-03
  3066.9547      .39518820E-02
  697.91003      .20334553E-01
  197.27020      .79876480E-01
  63.728343      .23775601
   1  s
  22.321809      1.0000000
   1  s
  8.1557609      1.0000000
   1  s
  2.2114295      1.0000000
   1  s
  .89038567      1.0000000
   1  s
  .30696604      1.0000000
   4  p
  80.218020      .63744464E-02
  18.587281      .44360191E-01
  5.6844581      .16880038
  1.9512781      .36162979
   1  p
  .67024114      1.0000000
   1  p
  .21682252      1.0000000
*
f TZP
*
-> f TZ
-> f P
*
f P
# additional d-GTO
# Ref.: R. Ahlrichs 12.08.92
# depending on atomic charge, values down to 0.4 result in molecular
# optimization, e.g. for Li2F.
*
   1  d
  1.40   1.00
*
f (7s3p)[3s2p]
# f     (7s3p) / [3s2p]     {511/21}
# SCF energy is     -99.16808146055 a.u.  (virial theorem =  1.999999990)
# A. Schaefer, Jan. 92
*
   5  s
  2901.0015955      .53554500036E-02
  436.34510928      .40017386869E-01
  99.053647283      .17970629259
  27.548723445      .46948504414
  8.5621390958      .44955065418
   1  s
  1.0749915210      1.0000000000
   1  s
  .33854056416      1.0000000000
   2  p
  10.554123132      .12741955418
  2.1932157247      .48032204134
   1  p
  .48018074844      1.0000000000
*
f (9s5p)[5s3p]
# f     (9s5p) / [5s3p]     {51111/311}
# SCF energy is      -99.3959700012 a.u. (virial theorem =  2.000000022)
# H. Horn, Aug. 91
*
   5  s
  16378.842      .67472769E-03
  2456.8546      .52102853E-02
  559.14181      .26644469E-01
  158.16463      .10238067
  51.292008      .28657047
   1  s
  18.178104      1.0000000
   1  s
  6.7441248      1.0000000
   1  s
  1.3187418      1.0000000
   1  s
  .39125349      1.0000000
   3  p
  43.911035      .16648135E-01
  9.9304240      .10442603
  2.9313662      .31702885
   1  p
  .91434720      1.0000000
   1  p
  .26784158      1.0000000
*
f (11s7p)[6s4p]
# f     (11s7p) / [6s4p]     {611111/4111}
# SCF energy is      -99.4074698159 a.u. (virial theorem =  1.999999998)
# H. Horn, Sep. 91
*
   6  s
  48666.437524      .19486097414E-03
  7293.7458716      .15118492059E-02
  1659.8356438      .78827553989E-02
  469.64753305      .32352717758E-01
  152.45143785      .10866567332
  53.973327932      .28948142800
   1  s
  20.017586087      1.0000000000
   1  s
  7.5598266207      1.0000000000
   1  s
  1.9766589972      1.0000000000
   1  s
  .80003737925      1.0000000000
   1  s
  .28738117836      1.0000000000
   4  p
  140.98747867      .25094308398E-02
  33.153685084      .18902307102E-01
  10.356725714      .81866032518E-01
  3.7179529728      .22502310814
   1  p
  1.4016764667      1.0000000000
   1  p
  .51911639723      1.0000000000
   1  p
  .18228052061      1.0000000000
*
f (13s8p)[8s5p]
# f     (13s8p) / [8s5p]     {61111111/41111}
# SCF energy is      -99.4090463076 a.u. (virial theorem =  2.000000050)
# A. Schaefer, Oct. 92
*
   6  s
  159499.79497      .39102571077E-04
  23891.607221      .30383797417E-03
  5440.0598370      .15927113559E-02
  1541.5172577      .66685477037E-02
  502.71601624      .23700411366E-01
  181.09289017      .72329159752E-01
   1  s
  70.190424518      1.0000000000
   1  s
  28.768443450      1.0000000000
   1  s
  12.346513065      1.0000000000
   1  s
  5.4103890967      1.0000000000
   1  s
  1.7707869891      1.0000000000
   1  s
  .68685359610      1.0000000000
   1  s
  .25733258913      1.0000000000
   4  p
  241.15542141      .84993525669E-03
  57.062488372      .68132611211E-02
  18.141825764      .32003470522E-01
  6.6521340126      .10367705030
   1  p
  2.6399926877      1.0000000000
   1  p
  1.0645959566      1.0000000000
   1  p
  .41956557105      1.0000000000
   1  p
  .15756431207      1.0000000000
*
###############################################################################
# atomic SCF calculation of --->  F(2P) 7s4p  <---
# SCF energy is      -99.3462183972 a.u. (virial theorem =  2.000000000)
# A. Schaefer, Jan. 92
###############################################################################
#     exponents         coefficients
#                         1s                2s
#    2973.4997046     -.52590584026E-02 -.12092301431E-02
#    447.25783120     -.39233645111E-01 -.93573417113E-02
#    101.57185900     -.17619356211     -.42823390798E-01
#    28.268552755     -.45719988226     -.14052491559
#    8.7349389301     -.44730688010     -.19520721834
#    1.3841118258     -.37028368038E-01  .51799309070
#    .41199921824      .89840651033E-02  .60912564518
#  eigenvalue        -26.3659766        -1.5632256
#  occupation          2.0000000         2.0000000
#                         2p
#    22.658300194      .44897518573E-01
#    4.9749914492      .23575465344
#    1.3466519487      .50828613121
#    .34729031582      .45821884951
#  eigenvalue          -.7161735
#  occupation      3 * 1.6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  F(2P) 8s4p (uncontracted)  <---
# SCF energy is      -99.3654067407 a.u. (virial theorem =  1.999999963)
# derived from Huzinaga, 8s4p, E(2P)=-99.365316
# H. Horn, Aug. 91
###############################################################################
#    exponents        coefficients
#                      1s             2s
#    7089.4229      .17874554E-02  .41771301E-03
#    1064.6930      .13682952E-01  .31362595E-02
#    242.34594      .67071897E-01  .16354400E-01
#    68.373874      .22811447      .56566351E-01
#    21.951097      .46291675      .15575290
#    7.5508154      .36035809      .15997164
#    1.3541243      .25004759E-01 -.54258239
#    .40017031     -.50828197E-02 -.58883978
#  eigenvalue     -26.3755757     -1.5638363
#  occupation       2.0000000      2.0000000
#                      2p
#    22.660184      .44896508E-01
#    4.9759904      .23574449
#    1.3468119      .50841208
#    .34721546      .45813866
#  eigenvalue       -.7165287
#  occupation    3 *1.6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  F(2P) 9s5p (uncontracted)  <---
# SCF energy is      -99.3964022689 a.u. (virial theorem =  2.000000018)
# derived from Huzinaga, 9s5p, E(2P)=-99.395926
# H. Horn, Aug. 91
###############################################################################
#    exponents        coefficients
#                      1s             2s
#    14846.076      .71269161E-03 -.16341763E-03
#    2227.4029      .54903794E-02 -.12936117E-02
#    507.13931      .27998299E-01 -.64348042E-02
#    143.63702      .10571953     -.26503586E-01
#    46.739576      .28590403     -.73428976E-01
#    16.766300      .44922822     -.17067515
#    6.3698736      .26608895     -.11316350
#    1.3163749      .15426033E-01  .56290684
#    .39009008     -.23560882E-02  .56871367
#  eigenvalue     -26.3795513     -1.5686653
#  occupation       2.0000000      2.0000000
#                      2p
#    43.906816      .16651160E-01
#    9.9297871      .10443861
#    2.9312473      .31704696
#    .91433035      .48681343
#    .26782530      .33527195
#  eigenvalue       -.7257063
#  occupation    3 *1.6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  F(2P) 10s6p (uncontracted)  <---
# SCF energy is      -99.4052221025 a.u. (virial theorem =  2.000000002)
# derived from Huzinaga, 10s6p, E(2P)=-99.404946
# H. Horn, Aug. 91
###############################################################################
#    exponents        coefficients
#                      1s             2s
#    19188.521     -.51735844E-03 -.11967105E-03
#    2877.8824     -.39981272E-02 -.92948309E-03
#    654.95056     -.20528780E-01 -.47950787E-02
#    185.26718     -.79895547E-01 -.19313339E-01
#    60.078776     -.23161105     -.60008107E-01
#    21.294442     -.43259083     -.14027610
#    7.9194714     -.34826495     -.17603906
#    2.2408880     -.42774763E-01  .17507858
#    .87620779      .79341123E-02  .60481790
#    .30293564     -.23954547E-02  .36648120
#  eigenvalue     -26.3811680     -1.5716468
#  occupation       2.0000000      2.0000000
#                      2p
#    80.221310      .63698522E-02
#    18.587502      .44334485E-01
#    5.6845085      .16868067
#    1.9514464      .36137826
#    .67027110      .44181521
#    .21680644      .24361847
#  eigenvalue       -.7289003
#  occupation    3 *1.6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  F(2P) 11s7p (uncontracted)  <---
# SCF energy is      -99.4080481238 a.u. (virial theorem =  2.000000000)
# derived from Huzinaga 11s7p E(2P)=-99.407601
# recommended contraction (Huzinaga) 11s/6s (611111) 7p/4p (4111)
# H. Horn, Sep. 91
###############################################################################
#    exponents        coefficients
#                      1s             2s
#    40274.986      .20509840E-03  .47583567E-04
#    6036.8816      .15908112E-02  .36735932E-03
#    1373.9353      .82702909E-02  .19340736E-02
#    388.97812      .33644333E-01  .78873544E-02
#    126.68270      .10948248      .27080698E-01
#    45.425796      .26990571      .71948010E-01
#    17.410719      .42451731      .15016251
#    6.8896286      .28246774      .14750516
#    1.9805660      .27786233E-01 -.25125461
#    .77120851     -.48968571E-02 -.59427563
#    .27865605      .16320877E-02 -.30712971
#  eigenvalue     -26.3822063     -1.5722212
#  occupation       2.0000000      2.0000000
#                      2p
#    140.99038      .25015431E-02
#    33.152552      .18844103E-01
#    10.356724      .81613675E-01
#    3.7177506      .22432506
#    1.4017967      .37644222
#    .51919554      .38818962
#    .18226659      .17696997
#  eigenvalue       -.7296648
#  occupation    3 *1.6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  F(2P) 13s9p (uncontracted)  <---
# SCF energy is      -99.4091644015 a.u. (virial theorem =  2.000000000)
# H. Horn, Sep. 91
###############################################################################
#     exponents         coefficients
#                         1s                2s
#    148234.36175     -.40294258718E-04  .93432556976E-05
#    22204.841075     -.31319229661E-03  .72304316934E-04
#    5053.4437107     -.16423280279E-02  .38217308207E-03
#    1431.2233632     -.68755922342E-02  .15916041789E-02
#    466.84109064     -.24322316250E-01  .57575095196E-02
#    168.47184370     -.73414327581E-01  .17607213602E-01
#    65.584210657     -.18122919366      .47277360520E-01
#    27.055462119     -.33332616242      .97927378477E-01
#    11.702586996     -.36464559947      .15833049260
#    5.1801105373     -.15782302762      .77725943582E-01
#    1.7485552977     -.10970155926E-01 -.32724723494
#    .67864205778      .53160623218E-03 -.57513358582
#    .25521739061     -.47057718082E-03 -.25063166098
#  eigenvalue        -26.3826658        -1.5724697
#  occupation          2.0000000         2.0000000
#                         2p
#    402.80550163     -.41661763455E-03
#    95.481901908     -.34891465611E-02
#    30.718620353     -.17491151011E-01
#    11.429692932     -.62394391113E-01
#    4.6538052227     -.16198172515
#    1.9797265264     -.28917998302
#    .84146552489     -.35597397624
#    .34951519599     -.28529923039
#    .13896345024     -.94502717334E-01
#  eigenvalue          -.7299619
#  occupation      3 * 1.6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  F-(1S) 12s9p  <---
# SCF energy is      -99.4589771779 a.u. (virial theorem =  2.000000000)
# A. Schaefer, April 92
###############################################################################
#     exponents         coefficients
#                         1s                2s
#    76282.745699      .92410393517E-04  .20794005205E-04
#    11430.065691      .71729535018E-03  .16267705057E-03
#    2601.3795066      .37532501036E-02  .84407755846E-03
#    736.71381877      .15535211022E-01  .35697723054E-02
#    240.26487982      .53399359493E-01  .12297445289E-01
#    86.615955882      .14901037076      .37043715835E-01
#    33.601659432      .31208486995      .84690623158E-01
#    13.785354899      .39928714955      .15530713270
#    5.8037348054      .20642085659      .10169622039
#    1.7315725396      .15305871415E-01 -.32864187495
#    .63697705113     -.17111164506E-02 -.57795608668
#    .21379682523      .82141088534E-03 -.25404810443
#  eigenvalue        -25.8292994        -1.0743446
#  occupation          2.0000000         2.0000000
#                         2p
#    291.61558453      .66489747334E-03
#    69.073560001      .54259948370E-02
#    22.072767171      .26116876861E-01
#    8.1374807535      .88009541028E-01
#    3.2646807743      .20404251852
#    1.3444347754      .31494719375
#    .54011670415      .33830013440
#    .20324877027      .25173052760
#    .68259728111E-01  .95711578214E-01
#  eigenvalue          -.1807888
#  occupation      3 * 2.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  F-(1S) 14s11p  <---
# SCF energy is      -99.4593658249 a.u. (virial theorem =  1.999999999)
# A. Schaefer, April 92
###############################################################################
#     exponents         coefficients
#                         1s                2s
#    197347.11959     -.28184163023E-04  .63622475516E-05
#    29558.776324     -.21907068471E-03  .49409450159E-04
#    6726.9377956     -.11500051437E-02  .26000984572E-03
#    1905.1637291     -.48260180222E-02  .10919343116E-02
#    621.37226145     -.17221358226E-01  .39388403025E-02
#    224.17852083     -.53099042237E-01  .12360484265E-01
#    87.234531917     -.13789697333      .33873593861E-01
#    35.916025242     -.28114096672      .76642243943E-01
#    15.415563071     -.38289777654      .13666725679
#    6.7358200331     -.24413469399      .13332951903
#    2.5569609365     -.32911334952E-01 -.11442436559
#    1.1138310004      .24115272055E-02 -.44921371698
#    .44549974207     -.17148852940E-02 -.46114921253
#    .16466803857      .16641631481E-03 -.13972573436
#  eigenvalue        -25.8295586        -1.0745544
#  occupation          2.0000000         2.0000000
#                         2p
#    734.58063291      .13461172732E-03
#    174.10266268      .11647895815E-02
#    56.410104865      .62228913925E-02
#    21.298831774      .23990521555E-01
#    8.8087650181      .71566280999E-01
#    3.8734203606      .16053699622
#    1.7478894590      .25856388471
#    .78248058089      .30564723272
#    .33863051221      .27306024051
#    .13832555824      .17291405016
#    .51441819864E-01  .52370788368E-01
#  eigenvalue          -.1809584
#  occupation      3 * 2.0000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef    definitions=  1
2P(DZ)   basis=f  DZ
$ehtao
*
2P(DZ)   ehtdata   (4d20.14)
# SCF energy is      -99.3545187656 a.u.
#
     1  s      eigenvalue=-.26377330715823D+02   nsaos=4
 .63459662780227D+00 .42737691297500D+00 .39580966422778D-01-.88727026011038D-02
     2  s      eigenvalue=-.15587967244993D+01   nsaos=4
-.17115066657069D+00-.21323878171202D+00 .48067165403939D+00 .65543829988812D+00
     1  p      eigenvalue=-.71635493638999D+00   nsaos=2
 .69183989862909D+00 .45835937462560D+00
$end 

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Modified: Thu Sep 24 14:22:51 1998 GMT
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