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# RCS #####################################################################
# $Id: zn,v 1.3 1992/08/27 16:30:53 ansgar Exp $  
# $Log: zn,v $
# Revision 1.3  1992/08/27  16:30:53  ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.2  1992/08/14  13:05:27  chris
# basissets SVP, SVDP, DZP, DZDP
#
# Revision 1.1  1992/04/28  11:07:09  cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
#                   BASIS SET LIBRARY FOR ZINC
#                        (fully optimized)
#
###############################################################################
#       HF limit : E(1S) = -1777.8481 a.u. (C. Froese Fischer, 1977)
###############################################################################
#
*
zn SV
# zn    (13s8p5d) / [5s2p2d]     {53311/53/41}
# SCF energy is    -1777.5602821596 a.u. (virial theorem =  1.999999996)
# optimized for atomic ground state Zn(1S)
# H.Horn, Jan. 1992
*
   6  s
  82000.711629      .14210764000E-02
  12312.471777      .10891499487E-01
  2801.3944193      .54057188059E-01
  790.99424302      .18847463904
  257.56551079      .38346549346
  88.814933400      .29723794197
   3  s
  171.86353716     -.11051849523
  20.302534785      .64607716984
  8.3464123068      .44220117322
   3  s
  14.847536940     -.22705309278
  2.4495029507      .72433217935
  .99845821824      .44836495592
   1  s
  .11891307937      1.0000000000
   1  s
  .42297428760E-01  1.0000000000
   5  p
  1071.5185372      .92767797235E-02
  252.69712152      .69541149434E-01
  80.100829126      .27156772564
  28.903393172      .53401355573
  10.768899879      .34501323446
   3  p
  5.6446212530      .34129600164
  2.1678291347      .56390521973
  .80540898341      .23676109735
   4  d
  56.088939191      .29588869140E-01
  15.751908917      .158725714045
  5.3115812367      .379762291591
  1.7737904917      .468989591719
   1  d
  .51975583665      .309071490776
*
zn SVP
*
-> zn SV
-> zn P
*
zn SVDP
*
-> zn SV
-> zn DP
*
zn DZ
# zn    (14s9p5d) / [8s5p3d]     {62111111/33111/311}
# SCF energy is    -1777.7414723727 a.u. (virial theorem =  1.999999999)
# H.Horn, Feb. 1992
*
   6  s
  472745.94164     -.21700994032E-03
  70858.099484     -.16833756616E-02
  16127.639733     -.87677495791E-02
  4569.7614320     -.35768760798E-01
  1496.9765379     -.11680698543
  549.25646888     -.28670653074
   2  s
  218.59011012     -.42684317028
  89.068823328     -.33251989916
   1  s
  22.475751693      1.0000000000
   1  s
  9.7836990852      1.0000000000
   1  s
  3.0476097903      1.0000000000
   1  s
  1.1751310173      1.0000000000
   1  s
  .14336738100      1.0000000000
   1  s
  .50761504256E-01  1.0000000000
   3  p
  2738.9909849     -.18709110259E-02
  649.72995198     -.15461531483E-01
  210.29129074     -.74752628792E-01
   3  p
  79.954360369     -.23286955460
  33.131290448     -.44019359575
  14.326395837     -.38736391445
   1  p
  6.0658646628      1.0000000000
   1  p
  2.3753719617      1.0000000000
   1  p
  .86596317258      1.0000000000
   3  d
  56.079664803      .29598233794E-01
  15.748259098      .15879184876
  5.3098927689      .37984178082
   1  d
  1.7734652510      1.0000000000
   1  d
  .51963233927      1.0000000000
*
zn DZP
*
-> zn DZ
-> zn P
*
zn DZDP
*
-> zn DZ
-> zn DP
*
zn P
# additional p-GTO, steeper one of DP
# Ref.: Wachters, JCP, 52 (1970), 1033
*
   1  p
   .162455    1.000000
*
zn DP
# two additional p-GTOs
# Ref.: Wachters, JCP, 52 (1970), 1033
*
   1  p
   .162455    1.000000
   1  p
   .047769    1.000000
*
###############################################################################
# atomic SCF calculation of --->  Zn(1S) 14s9p5d  <---
# SCF energy is    -1777.7654203273 a.u. (virial theorem =  1.999999997)
# derived from wachters 14s9p5d by reoptimization
# REF.:       a.j.h. wachters, J.C.P. vol. 52, no.3, 1970, p. 1034
# original basis  E(1S) = -1777.759417569 a.u. (virial theorem = 1.999968272)
# H.Horn, Feb. 1992
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    449997.64409     -.20916631866E-03 -.64823510880E-04 -.24429482952E-04
#    67451.577617     -.16233479804E-02 -.49929169230E-03 -.18917235392E-03
#    15352.360666     -.84364085961E-02 -.26419828201E-02 -.99405106994E-03
#    4347.7122017     -.34409575187E-01 -.10764408608E-01 -.41000641773E-02
#    1418.0498860     -.11229292579     -.37681573400E-01 -.14242714001E-01
#    511.74347805     -.27735288562     -.10137210284     -.39603253572E-01
#    199.58975749     -.42146374455     -.21463689942     -.84640002356E-01
#    81.824118381     -.27088946180     -.17197764225     -.77697428974E-01
#    25.117762070     -.27502172080E-01  .48870631478      .29466222371
#    10.597427969      .59928537308E-02  .62896883383      .51610970861
#    2.9765049948     -.18792786521E-02  .64684360015E-01 -.61195259553
#    1.1727866385      .81616422552E-03 -.10956442351E-01 -.64803189129
#    .14405538176     -.18135585865E-03  .22759724555E-02 -.23280617197E-01
#    .51038664780E-01  .86630265793E-04 -.10695522768E-02  .85911282910E-02
#  eigenvalue       -353.2923720       -44.3467866        -5.6215957
#  occupation          2.0000000         2.0000000         2.0000000
#                         4s
#                      .48455345412E-05
#                      .37617813131E-04
#                      .19695589701E-03
#                      .81663671688E-03
#                      .28203309850E-02
#                      .79263019322E-02
#                      .16800981946E-01
#                      .16007542838E-01
#                     -.62935719210E-01
#                     -.11157687735
#                      .16091552339
#                      .29334150331
#                     -.56868859644
#                     -.55468876769
#  eigenvalue          -.2881376
#  occupation          2.0000000
#                         2p                3p
#    2753.4911346     -.17973101270E-02  .67547162397E-03
#    652.52744617     -.14910401600E-01  .55957349617E-02
#    210.09356030     -.72891111130E-01  .28320760026E-01
#    78.868445554     -.23004742594      .92431458177E-01
#    32.176118194     -.42906984479      .18888280169
#    13.730269305     -.36643463962      .12839218478
#    5.4366199547     -.75881123308E-01 -.31853787509
#    2.2001990198      .24853040985E-02 -.58819971081
#    .81977297303     -.16972058536E-02 -.25898365349
#  eigenvalue        -38.9107605        -3.8244276
#  occupation      3 * 2.0000000     3 * 2.0000000
#                         3d
#    56.085156648      .29591746114E-01
#    15.748265967      .15879208854
#    5.3094039591      .37987573216
#    1.7731141483      .46901522525
#    .51942103806      .30888570606
#  eigenvalue          -.7638984
#  occupation      5 * 2.0000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef    definitions=  1
1S(DZ)   basis=zn DZ
$ehtao
*
1S(DZ)   ehtdata   (4d20.14)
# SCF energy is    -1777.7414723728 a.u.
#
     1  s      eigenvalue=-.35329114905617D+03   nsaos=8
 .37292480799025D+00 .69440950495039D+00-.36037999287564D-01 .12814251800722D-01
-.44749777497063D-02 .17581710546214D-02-.39024553015104D-03 .18650800983014D-03
     2  s      eigenvalue=-.44339943167914D+02   nsaos=8
-.12510009778916D+00-.37142592134430D+00-.56387798506430D+00-.54235152256830D+00
-.52601997783294D-01 .66213420373816D-02-.14699224449164D-02 .69018418808330D-03
     3  s      eigenvalue=-.56197870069515D+01   nsaos=8
-.47623589120268D-01-.15235534499009D+00-.34347467499106D+00-.47382776901389D+00
 .62367481775530D+00 .65533508138875D+00 .22951719131833D-01-.84676056064434D-02
     4  s      eigenvalue=-.28802215775704D+00   nsaos=8
 .94609497006222D-02 .30601545127047D-01 .73184655674052D-01 .10289851072952D+00
-.16286012248644D+00-.29541945964110D+00 .57263022842679D+00 .55068984193211D+00
     1  p      eigenvalue=-.38911536374417D+02   nsaos=5
 .83882498008731D-01 .91073156908977D+00-.88818655476618D-01-.10449949109040D-02
-.11294244982754D-02
     2  p      eigenvalue=-.38240801472867D+01   nsaos=5
 .31688977664401D-01 .38062237769545D+00 .27609307725514D+00 .60897580304778D+00
 .29130748875526D+00
     1  d      eigenvalue=-.76393436766955D+00   nsaos=3
-.50185404588360D+00-.46897034097880D+00-.30892680522053D+00
$end 
Modified: Fri May 13 21:30:05 1994 GMT
Page accessed 4888 times since Sun May 30 15:24:27 1999 GMT