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# RCS #####################################################################
# $Id: c,v 1.4 1992/08/27 16:30:53 ansgar Exp $  
# $Log: c,v $
# Revision 1.4  1992/08/27  16:30:53  ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.3  1992/08/14  11:17:43  chris
# comments to additional d-GTO
#
# Revision 1.2  1992/08/12  13:54:31  chris
# Polarisationsfunktion SVP, DZP, TZP
#
# Revision 1.1  1992/04/28  11:05:41  cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
#                   BASIS SET LIBRARY FOR CARBON
#                         (fully optimized)
#
###############################################################################
#       HF limit : E(3P) = -37.688619 a.u. (C. Froese Fischer, 1977)
###############################################################################
#       Roothaan parameters for C(3P) in symmetry I:
#        a = 3/4      b = 3/2
###############################################################################
#
*
c SV
# c     (7s4p) / [3s2p]     {511/31}
# SCF energy is      -37.6411433792 a.u.  (virial theorem =  2.000000001)
# A. Schaefer, Dec. 91
*
   5  s
  1238.4016938      .54568832082E-02
  186.29004992      .40638409211E-01
  42.251176346      .18025593888
  11.676557932      .46315121755
  3.5930506482      .44087173314
   1  s
  .40245147363      1.0000000000
   1  s
  .13090182668      1.0000000000
   3  p
  9.4680970621      .38387871728E-01
  2.0103545142      .21117025112
  .54771004707      .51328172114
   1  p
  .15268613795      1.0000000000
*
c SVP
*
-> c SV
-> c P
*
c DZ
# c     (8s4p) / [4s2p]     {5111/31}
# SCF energy is      -37.6763463602 a.u. (virial theorem =  2.000000000)
# H. Horn, Aug. 91
*
   5  s
  3623.8613      .16339191E-02
  544.04621      .12521701E-01
  123.74338      .62113914E-01
  34.763209      .21817729
  10.933333      .49800431
   1  s
  3.5744765      1.0000000
   1  s
  .57483245      1.0000000
   1  s
  .17303640      1.0000000
   3  p
  9.4432819      .37895451E-01
  2.0017986      .20818177
  .54629718      .50474166
   1  p
  .15202684      1.0000000
*
c DZP
*
-> c DZ
-> c P
*
c TZ
# c     (10s6p) / [6s3p]     {511111/411}
# SCF energy is      -37.6872906161 a.u.  (virial theorem =  2.000000000)
# H. Horn, Aug. 91
*
   5  s
  8506.0384      .53373664E-03
  1275.7329      .41250232E-02
  290.31187      .21171337E-01
  82.056200      .82417860E-01
  26.479641      .24012858
   1  s
  9.2414585      1.0000000
   1  s
  3.3643530      1.0000000
   1  s
  .87174164      1.0000000
   1  s
  .36352352      1.0000000
   1  s
  .12873135      1.0000000
   4  p
  34.709496      .53300974E-02
  7.9590883      .35865814E-01
  2.3786972      .14200299
  .81540065      .34203105
   1  p
  .28953785      1.0000000
   1  p
  .10084754      1.0000000
*
c TZP
*
-> c TZ
-> c P
*
c P
# additional d-GTO
# Ref.: R. Ahlrichs 12.08.92
*
   1  d
  .80   1.00
*
c (7s3p)[3s2p]
# c     (7s3p) / [3s2p]     {511/21}
# SCF energy is     -37.62625307823 a.u.  (virial theorem =  1.999999998)
# A. Schaefer, Dec. 91
*
   5  s
  1239.7829568      .54017531288E-02
  186.49735863      .40230023010E-01
  42.298376475      .17848214022
  11.690761056      .45880439952
  3.5978653955      .43734504897
   1  s
  .40439668891      1.0000000000
   1  s
  .13236133750      1.0000000000
   2  p
  4.1945352052      .11012080964
  .85666074469      .45636078060
   1  p
  .20131313861      1.0000000000
*
c (7s3p)[4s2p]
# c     (7s3p) / [4s2p]     {4111/21}
# SCF energy is      -37.6540683159 a.u. (virial theorem =  2.000000000)
# H. Horn, Aug. 91
*
   4  s
  1349.5711      .50364702E-02
  202.96735      .37635626E-01
  46.034897      .16922676
  12.699703      .45303572
   1  s
  3.8354408      1.0000000
   1  s
  .57374145      1.0000000
   1  s
  .17499095      1.0000000
   2  p
  4.1909493      .10725319
  .85488498      .44590837
   1  p
  .19996165      1.0000000
*
c (9s5p)[5s3p]
# c     (9s5p) / [5s3p]     {51111/311}
# SCF energy is      -37.6855745030 a.u. (virial theorem =  2.000000000)
# H. Horn, Aug. 91
*
   5  s
  7156.1744      .66988763E-03
  1073.4735      .51710089E-02
  244.30656      .26402449E-01
  69.083462      .10093194
  22.340963      .28028660
   1  s
  7.8524164      1.0000000
   1  s
  2.8791374      1.0000000
   1  s
  .51948151      1.0000000
   1  s
  .15931983      1.0000000
   3  p
  18.736005      .14006437E-01
  4.1363791      .86868306E-01
  1.2005194      .28998418
   1  p
  .38348479      1.0000000
   1  p
  .12129456      1.0000000
*
c (11s7p)[6s4p]
# c     (11s7p) / [6s4p]     {611111/4111}
# SCF energy is      -37.6880139943 a.u. (virial theorem =  1.999999999)
# H. Horn, Aug. 91
*
   6  s
  19841.320922      .20468941425E-03
  2973.8160397      .15876438577E-02
  676.76273458      .82676073874E-02
  191.50652860      .33775815840E-01
  62.183134621      .11185393691
  22.016068212      .28924704803
   1  s
  8.1594761071      1.0000000000
   1  s
  3.0814906390      1.0000000000
   1  s
  .75493938907      1.0000000000
   1  s
  .31545474530      1.0000000000
   1  s
  .11840494577      1.0000000000
   4  p
  61.642946368      .20797205802E-02
  14.446763595      .15208212944E-01
  4.4418116527      .65210381152E-01
  1.5716359069      .19440821834
   1  p
  .59783208736      1.0000000000
   1  p
  .23013919767      1.0000000000
   1  p
  .86629524160E-01  1.0000000000
*
###############################################################################
# atomic SCF calculation of --->  C(3P) 7s3p (uncontracted)  <---
# SCF energy is      -37.6565174585 a.u. (virial theorem =  2.000000000)
# derived from Huzinaga 7s3p E(3P)=-37.655894
# H. Horn, Aug. 91
###############################################################################
#    exponents        coefficients
#                      1s             2s
#    1271.5714      .54228327E-02 -.11512365E-02
#    191.27432      .40356749E-01 -.88264058E-02
#    43.392595      .17922619     -.40185282E-01
#    11.998009      .45962874     -.12702925
#    3.6695310      .44563156     -.18901023
#    .53841468      .33302872E-01  .50578771
#    .16689116     -.93393852E-02  .61213186
#  eigenvalue     -11.3220893      -.7021449
#  occupation       2.0000000      2.0000000
#                      2p
#    4.1828222      .11206044
#    .85323356      .46531413
#    .19961688      .62343194
#  eigenvalue       -.4215720
#  occupation    3 * .6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  C(3P) 7s4p  <---
# SCF energy is      -37.6713238209 a.u. (virial theorem =  1.999999999)
# derived from Huzinaga 7s4p E(3P)=-37.67068424327
# A. Schaefer, Dec. 91
###############################################################################
#     exponents         coefficients
#                         1s                2s
#    1270.5301052      .54277179945E-02  .11517816604E-02
#    191.11830702      .40390801368E-01  .88330728842E-02
#    43.357308107      .17935160223      .40190850229E-01
#    11.987145075      .45980210150      .12710738855
#    3.6654757960      .44545161726      .18867244380
#    .53461340930      .33188536007E-01 -.51089165657
#    .16568997405     -.93531020550E-02 -.60705906531
#  eigenvalue        -11.3189308         -.7036137
#  occupation          2.0000000         2.0000000
#                         2p
#    9.4368549596     -.38117954979E-01
#    2.0007191328     -.20947444436
#    .54554410870     -.50820143484
#    .15173459476     -.46915436185
#  eigenvalue          -.4298828
#  occupation      3 *  .6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  C(3P) 8s4p (uncontracted)  <---
# SCF energy is      -37.6799386912 a.u. (virial theorem =  2.000000000)
# derived from Huzinaga 8s4p E(3P)=-37.679844
# H. Horn, Aug. 91
###############################################################################
#    exponents        coefficients
#                      1s             2s
#    3073.5598      .18129541E-02 -.38948825E-03
#    461.58318      .13862190E-01 -.29313655E-02
#    105.03612      .67735848E-01 -.15125278E-01
#    29.566766      .22821137     -.51940644E-01
#    9.4114101      .46342855     -.13957089
#    3.1983980      .36285876     -.16003060
#    .52802643      .22521529E-01  .53141976
#    .16195485     -.55412753E-02  .59154348
#  eigenvalue     -11.3235492      -.7038150
#  occupation       2.0000000      2.0000000
#                      2p
#    9.4377295      .38123653E-01
#    2.0013198      .20947288
#    .54567297      .50838490
#    .15170783      .46901261
#  eigenvalue       -.4301079
#  occupation    3 * .6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  C(3P) 9s5p (uncontracted)  <---
# SCF energy is      -37.6856995096 a.u. (virial theorem =  2.000000000)
# derived from Huzinaga 9s5p E(3P)=-37.685269
# H. Horn, Aug. 91
###############################################################################
#    exponents        coefficients
#                      1s             2s
#    6779.8407      .67743993E-03 -.14303428E-03
#    1017.1528      .52203506E-02 -.11308282E-02
#    231.56569      .26614893E-01 -.56273813E-02
#    65.547247      .10057671     -.23034660E-01
#    21.253154      .27372996     -.63681151E-01
#    7.5339269      .44974309     -.14994548
#    2.8030910      .28659067     -.12805948
#    .52150458      .15267841E-01  .54477282
#    .15956779     -.32075227E-02  .58031674
#  eigenvalue     -11.3246086      -.7045975
#  occupation       2.0000000      2.0000000
#                      2p
#    18.734296      .14004164E-01
#    4.1361590      .86851847E-01
#    1.2004242      .28992615
#    .38346300      .49994869
#    .12129053      .34466240
#  eigenvalue       -.4321963
#  occupation    3 * .6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  C(3P) 10s6p (uncontracted)  <---
# SCF energy is      -37.6874316284 a.u. (virial theorem =  2.000000000)
# derived from Huzinaga 10s6p E(3P)=-37.687335
# H. Horn, Aug. 91
###############################################################################
#    exponents        coefficients
#                      1s             2s
#    8124.7846      .54040925E-03  .11516372E-03
#    1218.6150      .41746595E-02  .89246652E-03
#    277.33591      .21387534E-01  .46043019E-02
#    78.434262      .82660821E-01  .18324844E-01
#    25.385731      .23591836      .56043900E-01
#    8.9443122      .43453741      .12729000
#    3.3032969      .34438470      .16967918
#    .89496345      .38755549E-01 -.14579426
#    .36082753     -.90605070E-02 -.59828061
#    .12777370      .24091234E-02 -.39071115
#  eigenvalue     -11.3249067      -.7054242
#  occupation       2.0000000      2.0000000
#                      2p
#    34.710290      .53295442E-02
#    7.9587782      .35870752E-01
#    2.3785850      .14198920
#    .81545593      .34199455
#    .28954165      .46418062
#    .10083771      .25065454
#  eigenvalue       -.4330778
#  occupation    3 * .6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  C(3P) 11s7p (uncontracted)  <---
# SCF energy is      -37.6882229194 a.u. (virial theorem =  2.000000000)
# derived from Huzinaga 11s7p E(3P)=-37.688079
# recommended contraction (Huzinaga) 11s/6s (611111) 7p/4p (4111)
# H. Horn, Aug. 91
###############################################################################
#    exponents        coefficients
#                      1s             2s
#    17136.260      .21297145E-03 -.45476017E-04
#    2568.6539      .16514258E-02 -.35120108E-03
#    584.59973      .85788996E-02 -.18455368E-02
#    165.49971      .34786051E-01 -.75062567E-02
#    53.872281      .11222929     -.25453753E-01
#    19.262700      .27273134     -.66327829E-01
#    7.3334330      .42567628     -.13644994
#    2.8791668      .27958262     -.14525401
#    .77459872      .24471343E-01  .23375465
#    .31064459     -.59621592E-02  .58991936
#    .11638640      .17165312E-02  .31832326
#  eigenvalue     -11.3253098      -.7055545
#  occupation       2.0000000      2.0000000
#                      2p
#    61.642525      .20761020E-02
#    14.445470      .15182569E-01
#    4.4416879      .65102131E-01
#    1.5714140      .19408236
#    .59785281      .36840522
#    .23015580      .41491852
#    .86617130E-01  .18225177
#  eigenvalue       -.4332559
#  occupation    3 * .6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  C(3P) 13s9p (uncontracted)  <---
# SCF energy is      -37.6885559696 a.u. (virial theorem =  2.000000000)
# H. Horn, Dec. 91
###############################################################################
#     exponents         coefficients
#                         1s                2s
#    67087.813166     -.38736304723E-04 -.82706522911E-05
#    10049.384208     -.30107918112E-03 -.63963617588E-04
#    2287.0702877     -.15787919509E-02 -.33833201312E-03
#    647.74689651     -.66087093224E-02 -.14067040731E-02
#    211.29230387     -.23367121893E-01 -.50879202937E-02
#    76.248946314     -.70420720456E-01 -.15459626934E-01
#    29.661575647     -.17360344621     -.41227066538E-01
#    12.199193223     -.32292304423     -.84526673141E-01
#    5.2443906221     -.37157436752     -.14312878333
#    2.2966669221     -.17492259209     -.96025485616E-01
#    .71275520379     -.11356841026E-01  .29449235359
#    .28087924161      .16859350721E-02  .58224736046
#    .10858483799     -.60698362263E-03  .26977605438
#  eigenvalue        -11.3254815         -.7056045
#  occupation          2.0000000         2.0000000
#                         2p
#    178.85835918      .33895979001E-03
#    42.401943041      .28064421031E-02
#    13.605610658      .13701288037E-01
#    5.0082409856      .48245531971E-01
#    2.0138074938      .13329541848
#    .85804096034      .26735075900
#    .37212604124      .36883269064
#    .16122513326      .31148507828
#    .68133591682E-01  .97285742166E-01
#  eigenvalue          -.4333201
#  occupation      3 *  .6666667
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef    definitions=  1
3P(DZ)   basis=c  DZ
$ehtao
*
3P(DZ)   ehtdata   (4d20.14)
# SCF energy is      -37.6763463602 a.u.
#
     1  s      eigenvalue=-.11324983118500D+02   nsaos=4
 .64785651691279D+00 .41810359860568D+00 .33830986275573D-01-.88586444922491D-02
     2  s      eigenvalue=-.70218441939645D+00   nsaos=4
-.15937069279492D+00-.20126538254679D+00 .47816986497381D+00 .64795127116498D+00
     1  p      eigenvalue=-.43019146689968D+00   nsaos=2
 .66821787395888D+00 .46942233098564D+00
$end 
Modified: Fri May 13 21:28:26 1994 GMT
Page accessed 5175 times since Sun May 30 15:24:15 1999 GMT