CCL Home Page
Up Directory CCL o
# RCS #####################################################################
# $Id: o,v 1.5 1992/10/08 15:19:01 ansgar Exp $  
# $Log: o,v $
# Revision 1.5  1992/10/08  15:19:01  ansgar
# basis 'o (13s8p)[8s5p]' added
#
# Revision 1.4  1992/08/27  16:30:53  ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.3  1992/08/14  11:20:45  chris
# comments to additional d-GTO
#
# Revision 1.2  1992/08/12  14:00:49  chris
# Polarisationsfunktionen SVP, DZP, TZP
#
# Revision 1.1  1992/04/28  11:06:52  cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
#                   BASIS SET LIBRARY FOR OXYGEN
#                         (fully optimized)
#
###############################################################################
#       HF limit : E(3P) = -74.809398 a.u. (C. Froese Fischer, 1977)
###############################################################################
#       Roothaan parameters for O(3P) in symmetry I:
#        a = 15/16      b = 9/8
###############################################################################
#
*
o SV
# o     (7s4p) / [3s2p]     {511/31}
# SCF energy is     -74.71374601625 a.u.  (virial theorem =  2.000000000)
# A. Schaefer, Jan. 92
*
   5  s
  2266.1767785     -.53431809926E-02
  340.87010191     -.39890039230E-01
  77.363135167     -.17853911985
  21.479644940     -.46427684959
  6.6589433124     -.44309745172
   1  s
  .80975975668      1.0000000000
   1  s
  .25530772234      1.0000000000
   3  p
  17.721504317      .43394573193E-01
  3.8635505440      .23094120765
  1.0480920883      .51375311064
   1  p
  .27641544411      1.0000000000
*
o SVP
*
-> o SV
-> o P
*
o DZ
# o     (8s4p) / [4s2p]     {5111/31}
# SCF energy is      -74.7737321990 a.u. (virial theorem =  2.000000000)
# H. Horn, Aug. 91
*
   5  s
  6773.3747      .17266130E-02
  1016.7970      .13246484E-01
  231.26738      .66026157E-01
  65.008454      .23528361
  20.499808      .54976236
   1  s
  6.7160664      1.0000000
   1  s
  1.1471572      1.0000000
   1  s
  .33423251      1.0000000
   3  p
  17.694264      .43590224E-01
  3.8536027      .23178087
  1.0467465      .51455969
   1  p
  .27586043      1.0000000
*
o DZP
*
-> o DZ
-> o P
*
o TZ
# o     (10s6p) / [6s3p]     {511111/311}
# SCF energy is      -74.8062891051 a.u. (virial theorem =  2.000000000)
# H. Horn, Aug. 91
*
   5  s
  15902.647459      .51499803703E-03
  2384.9537829      .39819764428E-02
  542.71957182      .20476971922E-01
  153.40407874      .80262367915E-01
  49.545716140      .23766839947
   1  s
  17.339649897      1.0000000000
   1  s
  6.3303355272      1.0000000000
   1  s
  1.6995882201      1.0000000000
   1  s
  .68954491271      1.0000000000
   1  s
  .23936028181      1.0000000000
   4  p
  63.270524011      .60709205960E-02
  14.623312295      .41947688723E-01
  4.4489518003      .16156883988
  1.5281513180      .35682779292
   1  p
  .52997315870      1.0000000000
   1  p
  .17509445998      1.0000000000
*
o TZP
*
-> o TZ
-> o P
*
o P
# additional d-GTO
# Ref.: R. Ahlrichs 12.08.92
*
   1  d
  1.20   1.00
*
o (9s5p)[5s3p]
# o     (9s5p) / [5s3p]     {51111/311}
# SCF energy is      -74.8006908746 a.u.  (virial theorem =  2.000000000)
# H. Horn, Aug. 91
*
   5  s
  12893.591      .68925425E-03
  1934.0944      .53219137E-02
  440.17272      .27204986E-01
  124.50256      .10440289
  40.348992      .29167338
   1  s
  14.272049      1.0000000
   1  s
  5.2801975      1.0000000
   1  s
  1.0132723      1.0000000
   1  s
  .30289806      1.0000000
   3  p
  34.496525      .15918063E-01
  7.7566556      .99747619E-01
  2.2820825      .31049198
   1  p
  .71692873      1.0000000
   1  p
  .21462061      1.0000000
*
o (11s7p)[6s4p]
# o     (11s7p) / [6s4p]     {611111/4111}
# SCF energy is      -74.8080601330 a.u. (virial theorem =  1.999999993)
# H. Horn, Sep. 91
*
   6  s
  37657.263973      .19937588976E-03
  5643.8432204      .15467736089E-02
  1284.3737405      .80624718411E-02
  363.42058871      .33054021937E-01
  117.98037486      .11064455748
  41.772358191      .29262864971
   1  s
  15.491003049      1.0000000000
   1  s
  5.8508422664      1.0000000000
   1  s
  1.5086020933      1.0000000000
   1  s
  .61501417597      1.0000000000
   1  s
  .22326602511      1.0000000000
   4  p
  111.52606878      .23837946851E-02
  26.204597527      .17836357878E-01
  8.1549873839      .77215526527E-01
  2.9191673841      .21704710812
   1  p
  1.1041777354      1.0000000000
   1  p
  .41351565519      1.0000000000
   1  p
  .14812842793      1.0000000000
*
o (13s8p)[8s5p]
# o     (13s8p) / [8s5p]     {61111111/41111}
# SCF energy is      -74.8091962776 a.u. (virial theorem =  1.999999998)
# A. Schaefer, Oct. 92
*
   6  s
  125915.61442      .38964498551E-04
  18852.624840      .30296823105E-03
  4289.0658708      .15904065057E-02
  1214.2628862      .66652193185E-02
  395.78286575      .23685471201E-01
  142.57270426      .72165204577E-01
   1  s
  55.275892588      1.0000000000
   1  s
  22.654506702      1.0000000000
   1  s
  9.7161217805      1.0000000000
   1  s
  4.2513578184      1.0000000000
   1  s
  1.3698362649      1.0000000000
   1  s
  .53317857224      1.0000000000
   1  s
  .20130266783      1.0000000000
   4  p
  191.09994222      .85671595441E-03
  45.213723218      .68356634543E-02
  14.349887975      .31913523008E-01
  5.2421108385      .10436355617
   1  p
  2.0791956302      1.0000000000
   1  p
  .84269715420      1.0000000000
   1  p
  .33611512725      1.0000000000
   1  p
  .12863218344      1.0000000000
*
###############################################################################
# atomic SCF calculation of --->  O(3P) 7s4p  <---
# SCF energy is      -74.7665645644 a.u. (virial theorem =  1.999999999)
# A. Schaefer, Jan. 92
###############################################################################
#     exponents         coefficients
#                         1s                2s
#    2327.9167817      .52968602726E-02  .11945376818E-02
#    350.15724053      .39492665121E-01  .92244716234E-02
#    79.499727983      .17688010693      .42150138501E-01
#    22.089099371      .45777158380      .13715045156
#    6.8079715288      .44701606563      .19367856294
#    1.0583099799      .36099406706E-01 -.51538373776
#    .31796760408     -.90904713588E-02 -.60949524997
#  eigenvalue        -20.6560873        -1.2381752
#  occupation          2.0000000         2.0000000
#                         2p
#    17.686778907      .43041934700E-01
#    3.8524774086      .22891435346
#    1.0457986070      .50847411729
#    .27544922915      .46068091731
#  eigenvalue          -.6225381
#  occupation      3 * 1.3333333
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  O(3P) 8s4p (uncontracted)  <---
# SCF energy is      -74.7817476656 a.u. (virial theorem =  1.999999999)
# derived from Huzinaga 8s4p  E(3P)=-74.781538
# H. Horn, Aug. 91
###############################################################################
#    exponents        coefficients
#                      1s             2s
#    5573.3627      .17913105E-02  .41022263E-03
#    836.99227      .13709291E-01  .30815880E-02
#    190.49926      .67154618E-01  .16031590E-01
#    53.715301      .22792088      .55343587E-01
#    17.207734      .46295854      .15164461
#    5.9010336      .36132648      .16023081
#    1.0378736      .24440506E-01 -.53896370
#    .30935902     -.52168309E-02 -.59042102
#  eigenvalue     -20.6638055     -1.2386196
#  occupation       2.0000000      2.0000000
#                      2p
#    17.688681      .43041397E-01
#    3.8533398      .22890844
#    1.0459322      .50861920
#    .27538680      .46058017
#  eigenvalue       -.6228461
#  occupation    3 *1.3333333
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  O(3P) 9s5p (uncontracted)  <---
# SCF energy is      -74.8009952463 a.u. (virial theorem =  2.000000000)
# derived from Huzinaga 9s5p  E(3P)=-74.800574
# H. Horn, Aug. 91
###############################################################################
#    exponents        coefficients
#                      1s             2s
#    11852.489     -.70062542E-03 -.15746708E-03
#    1778.2376     -.53979071E-02 -.12464543E-02
#    404.86597     -.27528020E-01 -.61987459E-02
#    114.65683     -.10399287     -.25508695E-01
#    37.279031     -.28195736     -.70617253E-01
#    13.334415     -.44930328     -.16521197
#    5.0384758     -.27260162     -.11797811
#    1.0135996     -.15559140E-01  .55738473
#    .30249599      .26084789E-02  .57284834
#  eigenvalue     -20.6664421     -1.2416470
#  occupation       2.0000000      2.0000000
#                      2p
#    34.493314     -.15903037E-01
#    7.7561941     -.99648145E-01
#    2.2819743     -.31016678
#    .71690994     -.49039429
#    .21460966     -.33727732
#  eigenvalue       -.6289582
#  occupation    3 *1.3333333
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  O(3P) 10s6p (uncontracted)  <---
# SCF energy is      -74.8065779680 a.u. (virial theorem =  2.000000000)
# derived from Huzinaga 10s6p E(3P)=-74.806322
# recommended contraction (Huzinaga) : 10s/6s (511111) 6p/3p (411)
# H. Horn, Aug. 91
###############################################################################
#    exponents        coefficients
#                      1s             2s
#    14991.723      .52249575E-03 -.11848977E-03
#    2248.4826      .40374612E-02 -.91983601E-03
#    511.71339      .20719850E-01 -.47451771E-02
#    144.74257      .80507419E-01 -.19058925E-01
#    46.915437      .23253151     -.58987354E-01
#    16.604417      .43302217     -.13700408
#    6.1647931      .34753093     -.17456573
#    1.7274919      .41826199E-01  .16766944
#    .68000309     -.82132113E-02  .60302050
#    .23657026      .23972506E-02  .37285173
#  eigenvalue     -20.6674790     -1.2437310
#  occupation       2.0000000      2.0000000
#                      2p
#    63.272897      .60684128E-02
#    14.623325      .41937243E-01
#    4.4489426      .16150339
#    1.5282783      .35668783
#    .52999141      .44771744
#    .17507949      .24503366
#  eigenvalue       -.6311693
#  occupation    3 *1.3333333
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  O(3P) 11s7p (uncontracted)  <---
# SCF energy is      -74.8084940978 a.u. (virial theorem =  2.000000000)
# derived from Huzinaga 11s7p E(3P)=-74.808190
# recommended contraction (Huzinaga) : 11s/6s (611111) 7p/4p (4111)
# H. Horn, Sep. 91
###############################################################################
#    exponents        coefficients
#                      1s             2s
#    31513.387      .20675594E-03 -.47017278E-04
#    4723.6215      .16035650E-02 -.36300903E-03
#    1075.0497      .83351636E-02 -.19103702E-02
#    304.35658      .33882646E-01 -.77855275E-02
#    99.110958      .11003865     -.26653235E-01
#    35.514494      .27039864     -.70482739E-01
#    13.589431      .42478876     -.14669763
#    5.3671979      .28207799     -.14713932
#    1.5207608      .27027644E-01  .24601245
#    .59596315     -.51631557E-02  .59318207
#    .21724940      .16487881E-02  .31087688
#  eigenvalue     -20.6682476     -1.2441071
#  occupation       2.0000000      2.0000000
#                      2p
#    111.54083      .23760396E-02
#    26.206626      .17779733E-01
#    8.1558175      .76975829E-01
#    2.9192077      .21638108
#    1.1043409      .37480569
#    .41359128      .39512576
#    .14811770      .17797466
#  eigenvalue       -.6316727
#  occupation    3 *1.3333333
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  O(3P) 13s9p (uncontracted)  <---
# SCF energy is      -74.8092645485 a.u. (virial theorem =  2.000000000)
# H. Horn, Sep. 91
###############################################################################
#     exponents         coefficients
#                         1s                2s
#    117956.42999      .39774548428E-04  .90410581147E-05
#    17669.287999      .30915387064E-03  .69951660648E-04
#    4021.2265001      .16211513974E-02  .36983114976E-03
#    1138.8877998      .67868890594E-02  .15394474398E-02
#    371.49205000      .24006936978E-01  .55694350028E-02
#    134.06456003      .72445446159E-01  .17003219806E-01
#    52.183088004      .17884121674      .45592967325E-01
#    21.513704004      .33020125680      .94226391400E-01
#    9.2948187011      .36667686540      .15455126115
#    4.1053928004      .16295902003      .83350155628E-01
#    1.3579258002      .11219534385E-01 -.31784066858
#    .52851143999     -.82837221769E-03 -.57736920272
#    .20008861001      .50401454686E-03 -.25663402738
#  eigenvalue        -20.6685854        -1.2442669
#  occupation          2.0000000         2.0000000
#                         2p
#    320.17510998      .39309111571E-03
#    75.897509995      .32838404104E-02
#    24.402737002      .16365954388E-01
#    9.0561978010      .58317078434E-01
#    3.6778342005      .15419883499
#    1.5665478002      .28387913472
#    .66994431015      .35973202386
#    .28165237008      .29196129760
#    .11396168003      .94963584146E-01
#  eigenvalue          -.6318654
#  occupation      3 * 1.3333333
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  O(3P) 15s10p  <---
# SCF energy is      -74.8093692055 a.u. (virial theorem =  2.000000000)
# A. Schaefer, Apr. 92
###############################################################################
#     exponents         coefficients
#                         1s                2s
#    314091.12993      .11701493966E-04  .26540028603E-05
#    47032.238780      .90984439116E-04  .20653050380E-04
#    10702.418098      .47829943458E-03  .10850496820E-03
#    3030.9871199      .20149866862E-02  .45837297636E-03
#    988.63748919      .72765931357E-02  .16590078462E-02
#    356.81400701      .23138489422E-01  .53418913644E-02
#    139.07035392      .64682571756E-01  .15266816788E-01
#    57.525327569      .15358022178      .38421222005E-01
#    24.892628576      .28814839106      .80738537963E-01
#    11.145154872      .36435254120      .13519688898
#    5.0575108369      .22085950122      .12728218337
#    2.0440994896      .30609422750E-01 -.98920828010E-01
#    .92440583567     -.17700936942E-02 -.42647791837
#    .39521927972      .14432101206E-02 -.47789742547
#    .16547550212     -.16379505332E-03 -.15140035903
#  eigenvalue        -20.6686400        -1.2443067
#  occupation          2.0000000         2.0000000
#                         2p
#    525.58303292      .16666394497E-03
#    124.58435637      .14337514745E-02
#    40.331274800      .75508663680E-02
#    15.176381649      .28600611291E-01
#    6.2453445166      .84341067513E-01
#    2.7331146102      .18737470935
#    1.2275187448      .29790480751
#    .54934948776      .33862791488
#    .24184172107      .24730316384
#    .10252701290      .70065915810E-01
#  eigenvalue          -.6318979
#  occupation      3 * 1.3333333
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef    definitions=  1
3P(DZ)   basis=o  DZ
$ehtao
*
3P(DZ)   ehtdata   (4d20.14)
# SCF energy is      -74.7737321990 a.u.
#
     1  s      eigenvalue=-.20665489656199D+02   nsaos=4
 .63772666314986D+00 .42526453303986D+00 .38154043643053D-01-.88857956254846D-02
     2  s      eigenvalue=-.12349138129068D+01   nsaos=4
-.16821452221095D+00-.21028350893935D+00 .47924385737090D+00 .65440628964386D+00
     1  p      eigenvalue=-.62276862957683D+00   nsaos=2
 .68588761021160D+00 .46085975800418D+00
$end 
Modified: Fri May 13 21:29:32 1994 GMT
Page accessed 4987 times since Sun May 30 15:24:23 1999 GMT