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# RCS #####################################################################
# $Id: br,v 1.3 1992/08/27 16:30:53 ansgar Exp $  
# $Log: br,v $
# Revision 1.3  1992/08/27  16:30:53  ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.2  1992/08/14  13:08:22  chris
# basissets SVP, DZP
#
# Revision 1.1  1992/04/28  11:00:38  cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
#                   BASIS SET LIBRARY FOR BROMINE
#                         (fully optimized)
#
###############################################################################
#       HF limit : E(2P) = -2572.4413 a.u. (C. Froese Fischer, 1977)
###############################################################################
#       Roothaan parameters for Br(2P) in symmetry I:
#        a = 24/25      b = 24/25
###############################################################################
#
*
br SV
# br    (14s10p5d) / [5s4p2d]     {63311/5311/41}
# optimized for atomic ground state Br(2P)
# SCF energy is    -2572.0704481746 a.u. (virial theorem =  1.999999995)
# A. Schaefer, Feb. 92
*
   6  s
  113286.38776      .14283037779E-02
  17009.626303      .10950417496E-01
  3870.1842567      .54421006604E-01
  1093.0357227      .19047907695
  356.39721797      .39024642737
  123.12539643      .30814432514
   3  s
  236.74084007     -.11228065671
  28.468661070      .64775962312
  11.883443722      .44235575986
   3  s
  21.269633312     -.22642576323
  3.6129226841      .73823712008
  1.6626648969      .42683868694
   1  s
  .34823793232      1.0000000000
   1  s
  .13019031394      1.0000000000
   5  p
  1560.2801881      .87166669072E-02
  368.47859205      .66243637420E-01
  117.22978849      .26495610385
  42.648909248      .53839160587
  16.087225096      .36579387888
   3  p
  8.6352810058      .34248787366
  3.5613665502      .57500678213
  1.5292626609      .24330394172
   1  p
  .53064294848      1.0000000000
   1  p
  .15702758965      1.0000000000
   4  d
  104.85518642      .22650147581D-01
  30.281143688      .13455483230
  10.651394267      .36474454537
  3.8699456233      .49044587056
   1  d
  1.3240876762      .27137289040
*
br SVP
*
-> br SV
-> br P
*
br DZ
# br    (14s11p5d) / [8s6p2d]     {62111111/331211/41}
# optimized for atomic ground state Br(2P)
# SCF energy is    -2572.3216875618 a.u. (virial theorem =  2.000000000)
# H.Horn, Feb. 1992
*
   6  s
  646312.41039      .20844173405E-03
  96873.038900      .16169556764E-02
  22048.967574      .84224934763E-02
  6248.3557482      .34360876797E-01
  2048.7467977      .11206361063
  754.70826963      .27360431084
   2  s
  302.69689103      .40561279803
  124.16866898      .32541501049
   1  s
  31.544281070      1.0000000000
   1  s
  14.029435981      1.0000000000
   1  s
  4.9416679228      1.0000000000
   1  s
  2.0756618020      1.0000000000
   1  s
  .42101474441      1.0000000000
   1  s
  .16058114367      1.0000000000
   3  p
  3890.7181798      .15119787124E-02
  923.85869493      .12529302998E-01
  300.75537085      .60405586937E-01
   3  p
  115.96376914      .21102288964
  49.093271078      .40341288321
  21.810392052      .37386481043
   1  p
  9.6190135611      1.0000000000
   2  p
  4.1341549028      .59931625011
  1.7549598851      .33979400209
   1  p
  .52801532318      1.0000000000
   1  p
  .15604837959      1.0000000000
   4  d
  104.85732970      .22649313036E-01
  30.280080540      .13456249533
  10.651497127      .36469674660
  3.8705893430      .49046476885
   1  d
  1.3242996938      1.0000000000
*
br DZP
*
-> br DZ
-> br P
*
br P
# additional d-GTO
# Ref.: PSD 16 (Huzinaga), p. 23
*
   1  d
   .389    1.000
*
br (14s11p5d)[8s6p2d]
# br    (14s11p5d) / [8s6p2d]     {62111111/611111/41}
# optimized for atomic ground state Br(2P)
# SCF energy is    -2572.3024420802 a.u. (virial theorem =  2.000000006)
# H.Horn, Feb. 1992
*
   6  s
  646294.75348      .20615850722E-03
  96870.491392      .15992401103E-02
  22048.447198      .83301704881E-02
  6248.2248376      .33984208261E-01
  2048.6949879      .11083601701
  754.68840897      .27060245768
   2  s
  302.69314507      .40116627703
  124.16908539      .32185006029
   1  s
  31.545155696      1.0000000000
   1  s
  14.030558293      1.0000000000
   1  s
  4.9445931882      1.0000000000
   1  s
  2.0762944587      1.0000000000
   1  s
  .41921631892      1.0000000000
   1  s
  .15986473399      1.0000000000
   6  p
  4187.7661005      .14495583977E-02
  992.59486294      .12150916210E-01
  320.16468871      .60899199249E-01
  120.59203543      .20050091516
  49.519381651      .40096555550
  21.294360085      .36762342122
   1  p
  8.8572716973      1.0000000000
   1  p
  3.7058435039      1.0000000000
   1  p
  1.5691662166      1.0000000000
   1  p
  .46166784883      1.0000000000
   1  p
  .14188235841      1.0000000000
   4  d
  104.85278127      .22652436368E-01
  30.280227728      .13457615554
  10.650938834      .36476907990
  3.8701993365      .49041203727
   1  d
  1.3242287757      1.0000000000
*
###############################################################################
# atomic SCF calculation of --->  Br(2P) 14s11p5d  <---
# SCF energy is    -2572.3589643491 a.u. (virial theorem =  2.000000000)
# H.Horn, Feb. 1992
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    639578.64304     -.19858218277E-03 -.62521017184E-04  .24817251320E-04
#    95865.445241     -.15413497801E-02 -.48204033024E-03  .19202998022E-03
#    21819.144946     -.80151374352E-02 -.25483418453E-02  .10107420012E-02
#    6178.7943214     -.32749796447E-01 -.10416283834E-01  .41679120068E-02
#    2015.0263260     -.10746881365     -.36525928703E-01  .14571557312E-01
#    726.97779002     -.26889454291     -.99631920528E-01  .40835824346E-01
#    283.26036013     -.42041611904     -.21412568529      .89483640824E-01
#    115.90702674     -.28378690507     -.18607863969      .87273552587E-01
#    36.123617261     -.31543813975E-01  .46284025741     -.29337473397
#    15.531703010      .74264475279E-02  .64410577345     -.56670866711
#    4.7856832909     -.27727280651E-02  .82540975742E-01  .51059421204
#    2.0816559823      .13634365146E-02 -.14965541932E-01  .74770487121
#    .42027539003     -.38123492092E-03  .35278366293E-02  .42145555569E-01
#    .16068974324      .16153624817E-03 -.14905432715E-02 -.10659270550E-01
#  eigenvalue       -490.0518044       -65.1903812        -9.8623357
#  occupation          2.0000000         2.0000000         2.0000000
#                         4s
#                      .75968178206E-05
#                      .58807808388E-04
#                      .30937689188E-03
#                      .12771753780E-02
#                      .44643998700E-02
#                      .12557835720E-01
#                      .27613801423E-01
#                      .27392782160E-01
#                     -.96412231692E-01
#                     -.19768709802
#                      .22668497065
#                      .52410426038
#                     -.68899352346
#                     -.53442637871
#  eigenvalue          -.9881384
#  occupation          2.0000000
#                         2p                3p                4p
#    4340.3338381      .14450133457E-02 -.58200248234E-03 -.15184895252E-03
#    1028.8114737      .12130952801E-01 -.49073723043E-02 -.12564918459E-02
#    331.97344816      .60822539491E-01 -.25257827335E-01 -.66240535582E-02
#    125.14348198      .20095722074     -.86953851874E-01 -.22384000367E-01
#    51.505231641      .40477799340     -.18936351455     -.50977398102E-01
#    22.276956961      .39571424196     -.17105931150     -.41392407132E-01
#    9.3389228540      .11015313663      .23707214919      .70458528163E-01
#    4.0119665749     -.91389614465E-03  .58982646301      .22326475969
#    1.6998287325      .24821924737E-02  .31702854683      .56323615590E-01
#    .47191463130     -.57412751640E-03  .17973937542E-01 -.58078825961
#    .14421565556      .16896860897E-03 -.14670385986E-02 -.55080248154
#  eigenvalue        -58.5455164        -7.4694575         -.4525610
#  occupation      3 * 2.0000000     3 * 2.0000000     3 * 1.6666667
#                         3d
#    104.83214648      .22657923584E-01
#    30.271741881      .13459379756
#    10.648679957      .36473351563
#    3.8694361709      .49041265546
#    1.3238935342      .27137448248
#  eigenvalue         -3.2064812
#  occupation      5 * 2.0000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef    definitions=  1
2P(DZ)   basis=br DZ
$ehtao
*
2P(DZ)   ehtdata   (4d20.14)
# SCF energy is    -2572.3216875618 a.u.
#
     1  s      eigenvalue=-.49004878507123D+03   nsaos=8
 .36985187132023D+00 .69562139355035D+00 .39752007654794D-01-.16036462967080D-01
 .66993944793082D-02-.28970228218078D-02 .81258388655057D-03-.34359335739288D-03
     2  s      eigenvalue=-.65180120390772D+02   nsaos=8
-.12610310130631D+00-.37846711001944D+00 .56087767574339D+00 .53731422058105D+00
 .62775090322790D-01-.70579063206259D-02 .17956650661855D-02-.77026870424506D-03
     3  s      eigenvalue=-.98590440139025D+01   nsaos=8
 .50547753222266D-01 .16368560081882D+00-.36316242653203D+00-.51273747813198D+00
 .53699435682323D+00 .75145353318684D+00 .40799522647353D-01-.10108621074234D-01
     4  s      eigenvalue=-.98640692417606D+00   nsaos=8
-.15485664808877D-01-.50733695061174D-01 .11985247267291D+00 .18098194996398D+00
-.23570386374548D+00-.52734371140430D+00 .68930893252478D+00 .53533459585456D+00
     1  p      eigenvalue=-.58545396597353D+02   nsaos=6
-.80718565151758D-01-.89622026111427D+00-.10829085302544D+00-.38784160341001D-02
 .27203056189880D-03-.61295393203622D-04
     2  p      eigenvalue=-.74685601227765D+01   nsaos=6
 .32741474044574D-01 .40566820958504D+00-.22563069475828D+00-.87508647159274D+00
-.22008361058754D-01 .14583620637849D-02
     3  p      eigenvalue=-.45079853997024D+00   nsaos=6
 .84219874122570D-02 .10613274951058D+00-.76868494893630D-01-.28990592051468D+00
 .54551535586546D+00 .60923072073314D+00
     1  d      eigenvalue=-.32059197938172D+01   nsaos=2
 .84856708843141D+00 .27136476014877D+00
$end 

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Modified: Thu Sep 24 14:19:19 1998 GMT
Page accessed 5105 times since Sat May 29 19:57:34 1999 GMT