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# RCS #####################################################################
# $Id: be,v 1.4 1992/08/27 16:30:53 ansgar Exp $  
# $Log: be,v $
# Revision 1.4  1992/08/27  16:30:53  ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.3  1992/08/14  11:12:31  chris
# basissets DZDP, TZDP added
#
# Revision 1.2  1992/08/12  13:47:34  chris
# Polarisationsfunktionen SVP, DZP, TZP
#
# Revision 1.1  1992/04/28  11:00:36  cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
#                   BASIS SET LIBRARY FOR BERYLLIUM
#                         (fully optimized)
#
###############################################################################
#       HF limit : E(1S) = -14.573023 a.u. (C. Froese Fischer, 1977)
#                  E(3P) = -14.51150  a.u. (C. Froese Fischer, 1977)
###############################################################################
#       Roothaan parameters for Be(3P) in symmetry C3v:
#        a = 1      b = 2
###############################################################################
#
*
be SV
# be    (7s) / [3s]     {511}
# SCF energy is      -14.5537268707 a.u. (virial theorem =  2.000000000)
# A. Schaefer, Jan. 92
*
   5  s
  515.18616125      .55615307983E-02
  77.511037595      .41190068062E-01
  17.552481693      .17913378108
  4.8028940596      .44736716455
  1.4516214316      .42009581920
   1  s
  .13281633620      1.0000000000
   1  s
  .45837372213E-01  1.0000000000
*
be SVP
*
-> be SV
-> be P
*
be DZ
# be    (8s) / [4s]     {5111}
# SCF energy is      -14.5703354622 a.u. (virial theorem =  2.000000000)
# A. Schaefer, Feb. 92
*
   5  s
  1429.9977041      .18225301440E-02
  214.72706466      .13929388301E-01
  48.839314750      .68290461508E-01
  13.697512092      .23188729242
  4.2820865621      .49993168126
   1  s
  1.3937553677      1.0000000000
   1  s
  .19043990241      1.0000000000
   1  s
  .61813404832E-01  1.0000000000
*
be DZP
*
-> be DZ
-> be P
*
be DZDP
*
-> be DZP
*
be TZ
# be    (10s) / [6s]     {511111}
# SCF energy is      -14.5726557698 a.u.  (virial theorem =  1.999999998)
# A. Schaefer, Feb. 92
*
   5  s
  6526.1477796      .43731739709E-03
  978.35496417      .33882071951E-02
  222.65865756      .17563085078E-01
  63.013028281      .70580481326E-01
  20.468720182      .22263836234
   1  s
  7.2692487387      1.0000000000
   1  s
  2.7393701115      1.0000000000
   1  s
  1.0615791118      1.0000000000
   1  s
  .18158440185      1.0000000000
   1  s
  .58826820039E-01  1.0000000000
*
be TZP
*
-> be TZ
-> be P
*
be TZDP
*
-> be TZP
*
be P
# same as 2P set because of the great importance of
# p functions for bonding in molecules
*
-> be DP
*
be DP
# p set taken from SV.3P basis
*
   3  p
  3.6316917145     -.29033998305E-01
  .71695694366     -.16877854032
  .19541932860     -.51403419628
   1  p
  .60515465890E-01  1.0000000000
*
be SV.3P
# be    (7s4p) / [3s2p]     {511/31}
# optimized for 3P state, i.e. 1s(2)2s(1)2p(1)
# SCF energy is      -14.4973873188 a.u. (virial theorem =  2.000000000)
# A. Schaefer, Jan. 92
*
   5  s
  510.90564532      .56357816414E-02
  76.868093996      .41711786627E-01
  17.405726775      .18095638922
  4.7612527958      .44824150929
  1.4319963980      .41233258803
   1  s
  .13644558854      1.0000000000
   1  s
  .51591674502E-01  1.0000000000
   3  p
  3.6316917145     -.29033998305E-01
  .71695694366     -.16877854032
  .19541932860     -.51403419628
   1  p
  .60515465890E-01  1.0000000000
*
be DZ.3P
# be    (8s4p) / [4s2p]     {5111/31}
# optimized for 3P state, i.e. 1s(2)2s(1)2p(1)
# SCF energy is      -14.5088073553 a.u. (virial theorem =  1.999999999)
# A. Schaefer, Feb. 92
*
   5  s
  1371.4579386      .18456606946E-02
  205.95133998      .14094309374E-01
  46.845293865      .68853170397E-01
  13.142248304      .23115507241
  4.1212314109      .48335252602
   1  s
  1.3548745790      1.0000000000
   1  s
  .20195321210      1.0000000000
   1  s
  .71020514095E-01  1.0000000000
   3  p
  3.6329803342     -.29095757000E-01
  .71341405760     -.16917624251
  .19608927707     -.51317013882
   1  p
  .60539942361E-01  1.0000000000
*
be TZ.3P
# be    (10s6p) / [6s3p]     {511111/411}
# optimized for 3P state, i.e. 1s(2)2s(1)2p(1)
# SCF energy is      -14.5112355829 a.u.  (virial theorem =  1.999999999)
# A. Schaefer, Feb. 92
*
   5  s
  6501.5496299      .53599265963E-03
  974.66278393      .41526281934E-02
  221.81921950      .21522906503E-01
  62.778162410      .86455067684E-01
  20.394994369      .27244234962
   1  s
  7.2397167386      1.0000000000
   1  s
  2.7185912017      1.0000000000
   1  s
  1.0450776699      1.0000000000
   1  s
  .18702658389      1.0000000000
   1  s
  .65722806133E-01  1.0000000000
   4  p
  14.018558828     -.67974011741E-02
  3.1647356439     -.42491136104E-01
  .90157670087     -.17210557921
  .30279153007     -.51791035465
   1  p
  .11279491554      1.0000000000
   1  p
  .42973443575E-01  1.0000000000
*
be (9s)[5s]
# be    (9s) / [5s]     {51111}
# SCF energy is      -14.5723034013 a.u. (virial theorem =  2.000000001)
# A. Schaefer, Feb. 92
*
   5  s
  3019.4111414      .67110122120E-03
  452.95794780      .51765766668E-02
  103.08461500      .26347285310E-01
  29.130138471      .99701238264E-01
  9.3758511099      .27187814167
   1  s
  3.2509273406      1.0000000000
   1  s
  1.1697547954      1.0000000000
   1  s
  .17999772708      1.0000000000
   1  s
  .58679856180E-01  1.0000000000
*
be (9s5p)[5s3p].3P
# be    (9s5p) / [5s3p]     {51111/311}
# 3P state, i.e. 1s(2)2s(1)2p(1)
# SCF energy is      -14.5107919159 a.u. (virial theorem =  2.000000002)
# A. Schaefer, Feb. 92
*
   5  s
  2975.7465675      .67335520272E-03
  446.41481638      .51931948633E-02
  101.59407529      .26416830877E-01
  28.706114933      .99791271596E-01
  9.2361473906      .27088780114
   1  s
  3.2018432939      1.0000000000
   1  s
  1.1502651809      1.0000000000
   1  s
  .18500902309      1.0000000000
   1  s
  .65570882911E-01  1.0000000000
   3  p
  7.4478737864     -.13326327231E-01
  1.5789694089     -.78056872803E-01
  .43596981439     -.30765889159
   1  p
  .14434377731      1.0000000000
   1  p
  .50186317643E-01  1.0000000000
*
###############################################################################
# atomic SCF calculation of --->  Be(1S) 8s  <---
# SCF energy is      -14.5712358156 a.u. (virial theorem =  2.000000000)
# derived from Huzinaga 8s  E(1S)=-14.571161
# H. Horn, Aug. 91
###############################################################################
#    exponents        coefficients
#                      1s             2s
#    1281.3968      .19115129E-02  .35001336E-03
#    192.45201      .14581108E-01  .26510443E-02
#    43.777466      .70744992E-01  .13369314E-01
#    12.280531      .23342334      .45512955E-01
#    3.8604640      .46645068      .11455524
#    1.2886023      .35816794      .15314631
#    .18032001      .17737151E-01 -.52650089
#    .59086109E-01 -.57261911E-02 -.58113424
#  eigenvalue      -4.7316592      -.3090151
#  occupation       2.0000000      2.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  Be(2s^(1.25)/2p^(.75)) 8s4p  <---
# SCF energy is      -14.3931950772 a.u. (virial theorem =  2.000000001)
#     a = 4/7      b = 4/7
# H. Horn, Aug. 91
###############################################################################
#    exponents        coefficients
#                      1s             2s
#    1276.9478      .19189636E-02  .36814593E-03
#    191.78189      .14632863E-01  .28068219E-02
#    43.622048      .71036752E-01  .14015120E-01
#    12.235723      .23412254      .48414845E-01
#    3.8460997      .46656680      .11846005
#    1.2809631      .35590534      .16498527
#    .19619917      .20223337E-01 -.49759489
#    .67298198E-01 -.52860166E-02 -.61173409
#  eigenvalue      -4.7863203      -.3562106
#  occupation       2.0000000       .5000000
#                      2p
#    3.4158342      .31873206E-01
#    .67863754      .18099370
#    .18235764      .50299575
#    .53438772E-01  .49107447
#  eigenvalue       -.2071824
#  occupation    3 * .5000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef    definitions=  1
1S(DZ)   basis=be DZ
$ehtao
*
1S(DZ)   ehtdata   (4d20.14)
# SCF energy is      -14.5703354622 a.u.
#
     1  s      eigenvalue=-.47326671864802D+01   nsaos=4
 .67400983898210D+00 .39728804393584D+00 .24765005598046D-01-.82464518612830D-02
     2  s      eigenvalue=-.30867599448989D+00   nsaos=4
-.13966864193097D+00-.17924948692448D+00 .48764101015747D+00 .62155408530967D+00
$end
Modified: Fri May 13 21:27:57 1994 GMT
Page accessed 5088 times since Sun May 30 15:24:14 1999 GMT