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# RCS #####################################################################
# $Id: b,v 1.4 1992/08/27 16:30:53 ansgar Exp $  
# $Log: b,v $
# Revision 1.4  1992/08/27  16:30:53  ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.3  1992/08/14  11:16:37  chris
# comments to additional d-GTO
#
# Revision 1.2  1992/08/12  13:51:23  chris
# Polarisationsfunktionen SVP, DZP, TZP
#
# Revision 1.1  1992/04/28  11:00:33  cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
#                   BASIS SET LIBRARY FOR BORON 
#                         (fully optimized)
#
###############################################################################
#       HF limit : E(2P) = -24.529061 a.u. (C. Froese Fischer, 1977)
###############################################################################
#       Roothaan parameters for B(2P) in symmetry I:
#        a = 0      b = 0
###############################################################################
#
*
b SV
# b     (7s4p) / [3s2p]     {511/31}
# SCF energy is     -24.49755868320 a.u.  (virial theorem =  2.000000000)
# A. Schaefer, Jan. 92
*
   5  s
  839.31830086     -.55929201074E-02
  126.26464843     -.41565520771E-01
  28.620600763     -.18299816983
  7.8793722710     -.46540391866
  2.4088857172     -.44173884791
   1  s
  .25105109036      1.0000000000
   1  s
  .83648866069E-01  1.0000000000
   3  p
  6.0332223619     -.35603672456E-01
  1.2499157866     -.19895775769
  .33871676350     -.50850202618
   1  p
  .96415632351E-01  1.0000000000
*
b SVP
*
-> b SV
-> b P
*
b DZ
# b     (8s4p) / [4s2p]     {5111/31}
# SCF energy is      -24.5228300102 a.u. (virial theorem =  2.000000005)
# H. Horn, Aug. 91
*
   5  s
  2410.2061      .17549915E-02
  361.86992      .13436405E-01
  82.308593      .66369025E-01
  23.109942      .23025297
  7.2517259      .51498212
   1  s
  2.3666469      1.0000000
   1  s
  .35987078      1.0000000
   1  s
  .11162889      1.0000000
   3  p
  6.0017073     -.35545320E-01
  1.2401097     -.19834505
  .33668024     -.50478729
   1  p
  .95590862E-01  1.0000000
*
b DZP
*
-> b DZ
-> b P
*
b TZ
# b     (10s6p) / [6s3p]     {511111/411}
# SCF energy is      -24.5282379803 a.u. (virial theorem =  2.000000000)
# H. Horn, Aug. 91
*
   5  s
  5658.4992      .55208327E-03
  848.69703      .42651420E-02
  193.13656      .21853165E-01
  54.586317      .84570678E-01
  17.600126      .24304764
   1  s
  6.1269618      1.0000000
   1  s
  2.2245270      1.0000000
   1  s
  .55650352      1.0000000
   1  s
  .23876229      1.0000000
   1  s
  .85793955E-01  1.0000000
   4  p
  22.455802     -.50260621E-02
  5.1030675     -.32826976E-01
  1.4984096     -.13140941
  .50989073     -.33125264
   1  p
  .18191350      1.0000000
   1  p
  .64827183E-01  1.0000000
*
b TZP
*
-> b TZ
-> b P
*
b P
# additional d-GTO
# Ref.: R. Ahlrichs 12.08.92
   1  d
  .50  1.00
*
b (7s3p)[4s2p]
# b     (7s3p) / [4s2p]     {4111/21}
# SCF energy is      -24.5131088042 a.u. (virial theorem =  2.000000000)
# H. Horn, Aug. 91
*
   4  s
  903.31892501      .54321811881E-02
  135.86683163      .40494193736E-01
  30.801119580      .18041918855
  8.4696032380      .47503297432
   1  s
  2.5463395890      1.0000000000
   1  s
  .35726372725      1.0000000000
   1  s
  .11247588944      1.0000000000
   2  p
  2.5804559952      .10622208079
  .51893514083      .45837331664
   1  p
  .12342771195      1.0000000000
*
b (9s5p)[5s3p]
# b     (9s5p) / [5s3p]     {51111/311}
# SCF energy is      -24.5274755608 a.u. (virial theorem =  1.999999999)
# H. Horn, Aug. 91
*
   5  s
  4896.2210      .66488114E-03
  734.46998      .51311950E-02
  167.15253      .26171429E-01
  47.254688      .99706650E-01
  15.253815      .27531549
   1  s
  5.3325783      1.0000000
   1  s
  1.9406529      1.0000000
   1  s
  .33130524      1.0000000
   1  s
  .10406010      1.0000000
   3  p
  12.054323     -.13435198E-01
  2.6121298     -.81953127E-01
  .74696758     -.28407661
   1  p
  .23874895      1.0000000
   1  p
  .77220027E-01  1.0000000
*
b (11s7p)[6s4p]
# b     (11s7p) / [6s4p]     {611111/4111}
# SCF energy is      -24.5286838372 a.u. (virial theorem =  2.000000003)
# H. Horn, Aug. 91
*
   6  s
  13036.489521      .21289987051E-03
  1953.9818502      .16509923945E-02
  444.67798943      .85902824454E-02
  125.83698610      .34985509589E-01
  40.862834863      .11479424754
  14.463014387      .29128669124
   1  s
  5.3553844892      1.0000000000
   1  s
  2.0214609873      1.0000000000
   1  s
  .46953454009      1.0000000000
   1  s
  .20087195042      1.0000000000
   1  s
  .77647404391E-01  1.0000000000
   4  p
  40.006255611      .19678969872E-02
  9.3434421395      .14013908798E-01
  2.8365144955      .59104367598E-01
  .99135307742      .18159701362
   1  p
  .37590042396      1.0000000000
   1  p
  .14577941242      1.0000000000
   1  p
  .56112738442E-01  1.0000000000
*
###############################################################################
# atomic SCF calculation of --->  B(2P) 7s3p (uncontracted)  <---
# SCF energy is      -24.5144602983 a.u. (virial theorem =  2.000000000)
# derived from Huzinaga 7s3p  E(2P)=-24.514437
# H. Horn, Aug. 91
###############################################################################
#     exponents         coefficients
#                         1s                2s
#    859.10238442      .55506998021E-02 -.11185719783E-02
#    129.23607008      .41235234484E-01 -.85230348659E-02
#    29.299685850      .18174142263     -.38677934593E-01
#    8.0685844035      .46169992114     -.11910919177
#    2.4514806957      .44347251969     -.18442911941
#    .33821152917      .30785408629E-01  .50913281824
#    .10782548946     -.94795829721E-02  .60308318034
#  eigenvalue         -7.6922912         -.4934190
#  occupation          2.0000000         2.0000000
#                         2p
#    2.5748110143      .10614070067
#    .51778296208      .45743281408
#    .12318105237      .63168484231
#  eigenvalue          -.3035013
#  occupation      3 *  .3333333
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  B(2P) 7s4p  <---
# SCF energy is      -24.5188150599 a.u. (virial theorem =  2.000000000)
# A. Schaefer, Jan. 92
###############################################################################
#     exponents         coefficients
#                         1s                2s
#    858.75691803     -.55531060081E-02 -.11186619579E-02
#    129.18424945     -.41252070152E-01 -.85245320625E-02
#    29.287878918     -.18180291938     -.38675625027E-01
#    8.0648835850     -.46178547916     -.11911799477
#    2.4500642142     -.44338233115     -.18424873569
#    .33689616034     -.30734535473E-01  .51181954584
#    .10739896126      .94852768032E-02  .60039322407
#  eigenvalue         -7.6906210         -.4937591
#  occupation          2.0000000         2.0000000
#                         2p
#    5.9964789585     -.35506676301E-01
#    1.2393063113     -.19819287418
#    .33612441049     -.50486072290
#    .95376969510E-01 -.47965686153
#  eigenvalue          -.3079751
#  occupation      3 *  .3333333
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  B(2P) 8s4p (uncontracted)  <---
# SCF energy is      -24.5248685898 a.u. (virial theorem =  2.000000000)
# derived from Huzinaga 8s4p  E(2P)=-24.524815
# H. Horn, Aug. 91
###############################################################################
#    exponents        coefficients
#                      1s             2s
#    2090.4851      .18411901E-02  .37439577E-03
#    313.96614      .14065894E-01  .28236600E-02
#    71.433527      .68567808E-01  .14454424E-01
#    20.080738      .22937238      .49457449E-01
#    6.3599773      .46417196      .13010896
#    2.1461619      .36258659      .15896379
#    .33467717      .20770620E-01 -.52967482
#    .10535561     -.57053925E-02 -.58787061
#  eigenvalue      -7.6940338      -.4938875
#  occupation       2.0000000      2.0000000
#                      2p
#    5.9969925      .35519539E-01
#    1.2397930      .19818827
#    .33627780      .50502800
#    .95375383E-01  .47953446
#  eigenvalue       -.3081610
#  occupation    3 * .3333333
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  B(2P) 9s5p (uncontracted)  <---
# SCF energy is      -24.5275456536 a.u. (virial theorem =  1.999999927)
# derived from Huzinaga 9s5p  E(2P)=-24.527147
# H. Horn, Aug. 91
###############################################################################
#    exponents        coefficients
#                      1s             2s
#    4709.1154      .67018510E-03  .13418106E-03
#    706.54871      .51643108E-02  .10585205E-02
#    160.84954      .26311022E-01  .52769130E-02
#    45.510929      .99338015E-01  .21447865E-01
#    14.722398      .27017836      .59270051E-01
#    5.1818423      .45027549      .13858069
#    1.9067347      .29310059      .13280798
#    .33301287      .14475298E-01 -.53927225
#    .10433742     -.35307563E-02 -.58101465
#  eigenvalue      -7.6947834      -.4941538
#  occupation       2.0000000      2.0000000
#                      2p
#    12.053826      .13112840E-01
#    2.6124028      .79976549E-01
#    .74702057      .27725975
#    .23876527      .50298092
#    .77226626E-01  .35474080
#  eigenvalue       -.3092122
#  occupation    3 * .3333333
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  B(2P) 10s6p (uncontracted)  <---
# SCF energy is      -24.5283259224 a.u. (virial theorem =  2.000000000)
# derived from Huzinaga 10s6p E(2P)=-24.528287
# H. Horn, Aug. 91
###############################################################################
#    exponents        coefficients
#                      1s             2s
#    5457.0014      .55751957E-03  .11265536E-03
#    818.50930      .43056712E-02  .87154283E-03
#    186.27963      .22025273E-01  .44978116E-02
#    52.674841      .84723128E-01  .17752089E-01
#    17.027436      .23925632      .53775866E-01
#    5.9773105      .43590715      .11952445
#    2.1978286      .34086634      .16537321
#    .57714519      .36166380E-01 -.12742862
#    .23838667     -.97232570E-02 -.59540967
#    .85456544E-01  .24164465E-02 -.40465443
#  eigenvalue      -7.6948912      -.4945959
#  occupation       2.0000000      2.0000000
#                      2p
#    22.455011     -.50252412E-02
#    5.1025158     -.32831333E-01
#    1.4981892     -.13139182
#    .50989477     -.33116885
#    .18191218     -.47263878
#    .64821411E-01 -.25935573
#  eigenvalue       -.3097098
#  occupation    3 * .3333333
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  B(2P) 11s7p (uncontracted)  <---
# SCF energy is      -24.5288118615 a.u. (virial theorem =  2.000000001)
# derived from Huzinaga 11s7p E(2P)=-24.528740
# recommended contraction (Huzinaga) 11s/6s (611111) 7p/4p (4111)
# H. Horn, Aug. 91
###############################################################################
#    exponents        coefficients
#                      1s             2s
#    11523.032      .21941382E-03 -.44390070E-04
#    1727.2913      .17010593E-02 -.34292648E-03
#    393.11374      .88318297E-02 -.17994602E-02
#    111.28618      .35729405E-01 -.73072421E-02
#    36.212094      .11458033     -.24566305E-01
#    12.924454      .27554625     -.63220217E-01
#    4.8996865      .42644826     -.12835651
#    1.9140056      .27604688     -.14302387
#    .48821103      .22165375E-01  .22881233
#    .20054186     -.65908176E-02  .58694170
#    .76942828E-01  .17928802E-02  .31951209
#  eigenvalue      -7.6951880      -.4946682
#  occupation       2.0000000      2.0000000
#                      2p
#    40.005597      .19649061E-02
#    9.3423752      .13993391E-01
#    2.8364396      .59019914E-01
#    .99112394      .18136137
#    .37587210      .36141932
#    .14578168      .42707811
#    .56105584E-01  .18943609
#  eigenvalue       -.3098099
#  occupation    3 * .3333333
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  B(2P) 13s9p (uncontracted)  <---
# SCF energy is      -24.5290208663 a.u. (virial theorem =  1.999999998)
# H. Horn, Dec. 91
###############################################################################
#     exponents         coefficients
#                         1s                2s
#    46536.755865      .38388681014E-04  .77676125911E-05
#    6971.0340786      .29836770197E-03  .60065255999E-04
#    1586.4799581      .15645478806E-02  .31772864924E-03
#    449.32618898      .65476770742E-02  .13202953487E-02
#    146.56697680      .23139008388E-01  .47713063057E-02
#    52.885629018      .69615799357E-01  .14448148945E-01
#    20.558753337      .17119636876      .38301786460E-01
#    8.4347131310      .31913191837      .77956010880E-01
#    3.6075090626      .37444452662      .13398517877
#    1.5673017779      .18115198451      .10275096605
#    .45937866902      .10918325942E-01 -.28128032615
#    .18377155100     -.23257600952E-02 -.58462319633
#    .72349774644E-01  .69526639330E-03 -.27503533068
#  eigenvalue         -7.6953098         -.4946914
#  occupation          2.0000000         2.0000000
#                         2p
#    116.44459413      .32144142504E-03
#    27.604373954      .26292078740E-02
#    8.8317567389      .12524520410E-01
#    3.2223125969      .43307621220E-01
#    1.2823785782      .12208082110
#    .54401841465      .25574198334
#    .23624966477      .37114440134
#    .10343022916      .32600019730
#    .44630533573E-01  .10173923739
#  eigenvalue          -.3098429
#  occupation      3 *  .3333333
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef    definitions=  1
2P(DZ)   basis=b  DZ
$ehtao
*
2P(DZ)   ehtdata   (4d20.14)
# SCF energy is      -24.5228300102 a.u.
#
     1  s      eigenvalue=-.76952756579207D+01   nsaos=4
-.65685825489798D+00-.41134999587394D+00-.30333317107156D-01 .87440918008207D-02
     2  s      eigenvalue=-.49299239944252D+00   nsaos=4
 .15222441484172D+00 .19389759249295D+00-.48176017878617D+00-.63820599146831D+00
     1  p      eigenvalue=-.30829354156253D+00   nsaos=2
 .65455349877146D+00-.47989296670297D+00
$end 
Modified: Fri May 13 21:27:55 1994 GMT
Page accessed 5134 times since Sun May 30 15:24:14 1999 GMT