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# RCS #####################################################################
# $Id: as,v 1.3 1992/08/27 16:30:53 ansgar Exp $  
# $Log: as,v $
# Revision 1.3  1992/08/27  16:30:53  ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.2  1992/08/14  13:07:01  chris
# basissets SVP, DZP
#
# Revision 1.1  1992/04/28  11:00:31  cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
#                   BASIS SET LIBRARY FOR ARSENIC
#                         (fully optimized)
#
###############################################################################
#       HF limit : E(4S) = -2234.2386 a.u. (C. Froese Fischer, 1977)
###############################################################################
#       Roothaan parameters for As(4S) in symmetry I:
#        a = 1      b = 2
###############################################################################
#
*
as SV
# as    (14s10p5d) / [5s4p2d]     {63311/5311/41}
# optimized for atomic ground state As(4S)
# SCF energy is    -2233.9080800483 a.u. (virial theorem =  2.000000005)
# H.Horn, Feb. 1992
*
   6  s
  100146.52554      .14258349617E-02
  15036.861711      .10930176963E-01
  3421.2902833      .54294174610E-01
  966.16965717      .18976078153
  314.87394026      .38775195453
  108.70823790      .30402812040
   3  s
  209.54238950     -.11162094204
  25.038221139      .64697607762
  10.390964343      .44223608673
   3  s
  18.555090093     -.22994190569
  3.1281217449      .73319107613
  1.3884885073      .45533653943
   1  s
  .24714362141      1.0000000000
   1  s
  .91429428670E-01  1.0000000000
   5  p
  1355.6443507      .89182507898E-02
  319.99929270      .67454750717E-01
  101.67734092      .26759772110
  36.886323845      .53776844520
  13.861115909      .35992570244
   3  p
  7.4260666912      .34036849637
  3.0316247187      .57030149334
  1.2783078340      .26606170238
   1  p
  .37568503356      1.0000000000
   1  p
  .11394805454      1.0000000000
   4  d
  84.445514539      .24518402724E-01
  24.190416102      .14107454677
  8.4045015119      .36875228915
  2.9808970748      .48409561362
   1  d
  .97909243359      .28250268781
*
as SVP
*
-> as SV
-> as P
*
as DZ
# as    (14s11p5d) / [8s6p2d]     {62111111/331211/41}
# optimized for atomic ground state As(4S)
# SCF energy is    -2234.1300405905 a.u. (virial theorem =  2.000000001)
# A. Schaefer, Feb. 92
*
   6  s
  573690.51140     -.21423470465E-03
  85988.183455     -.16618749677E-02
  19571.474270     -.86561820675E-02
  5546.0309804     -.35314044368E-01
  1817.8361947     -.11523139395
  668.63675492     -.28192647128
   2  s
  267.38795948     -.39133530320
  109.41335253     -.31052652260
   1  s
  27.737766818      1.0000000000
   1  s
  12.238528675      1.0000000000
   1  s
  4.1265920360      1.0000000000
   1  s
  1.6835020306      1.0000000000
   1  s
  .29954009858      1.0000000000
   1  s
  .11318866642      1.0000000000
   3  p
  3425.0975358     -.14737377532E-02
  813.08797098     -.12201465931E-01
  264.28414769     -.58857336717E-01
   3  p
  101.51263702     -.20573148845
  42.722350677     -.39286343807
  18.845113977     -.36196397606
   1  p
  8.2254455309      1.0000000000
   2  p
  3.4766363492     -.59644553415
  1.4285918301     -.35023592364
   1  p
  .37149795090      1.0000000000
   1  p
  .11244760708      1.0000000000
   4  d
  84.442621644      .24520468921E-01
  24.188051726      .14110224322
  8.4037833603      .36874385234
  2.9811949434      .48410290060
   1  d
  .97923123794      1.0000000000
*
as DZP
*
-> as DZ
-> as P
*
as P
# additional d-GTO
# Ref.: PSD 16 (Huzinaga), p. 23
*
   1   d
   .293   1.000
*
as (14s11p5d)[8s6p2d]
# as    (14s11p5d) / [8s6p2d]     {62111111/611111/41}
# optimized for atomic ground state As(4S)
# SCF energy is    -2234.1132559698 a.u. (virial theorem =  2.000000001)
# H.Horn, Feb. 1992
*
   6  s
  573665.36948     -.21161180366E-03
  85984.415412     -.16415284188E-02
  19570.615395     -.85501994556E-02
  5545.7875365     -.34881617787E-01
  1817.7603545     -.11381904309
  668.61554392     -.27846287830
   2  s
  267.38404881     -.38662245257
  109.41321028     -.30678730065
   1  s
  27.738300967      1.0000000000
   1  s
  12.239164140      1.0000000000
   1  s
  4.1279549554      1.0000000000
   1  s
  1.6837898301      1.0000000000
   1  s
  .29894982723      1.0000000000
   1  s
  .11294012933      1.0000000000
   6  p
  3683.5835839      .15194409170E-02
  873.05780110      .12716574124E-01
  281.50202618      .63552505746E-01
  105.95191594      .20847201590
  43.445272562      .41581797524
  18.648188069      .38415812946
   1  p
  7.7122248812      1.0000000000
   1  p
  3.2378573945      1.0000000000
   1  p
  1.3416681735      1.0000000000
   1  p
  .34028303512      1.0000000000
   1  p
  .10584163200      1.0000000000
   4  d
  84.451927051      .24517986731E-01
  24.192205919      .14108757674
  8.4049910474      .36876984264
  2.9815414829      .48408531923
   1  d
  .97937766602      1.0000000000
*
###############################################################################
# atomic SCF calculation of --->  As(4S) 14s11p5d  <---
# SCF energy is    -2234.1606745128 a.u. (virial theorem =  2.000000000)
# H.Horn, Feb. 1992
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    559919.75968      .20226680951E-03 -.63316820156E-04  .24623805159E-04
#    83926.435621      .15698994579E-02 -.48799983838E-03  .19056506246E-03
#    19101.914019      .81618515800E-02 -.25807197395E-02  .10025904824E-02
#    5409.4064252      .33328539778E-01 -.10536566225E-01  .41338384617E-02
#    1764.1911176      .10915583677     -.36926034542E-01  .14423437316E-01
#    636.54399236      .27188046516     -.10023180375      .40294518567E-01
#    248.10419398      .42087178163     -.21429806458      .87568283817E-01
#    101.58099633      .27924198423     -.18106626591      .83523288195E-01
#    31.475909987      .30031429246E-01  .47253261871     -.29328665571
#    13.437385618     -.68806100756E-02  .63862807277     -.54705839410
#    4.0086974476      .24240359262E-02  .75812150302E-01  .54387025664
#    1.6849317111     -.11490770990E-02 -.13528116257E-01  .71436158813
#    .30001855267      .30955551813E-03  .31971145019E-02  .35344391347E-01
#    .11358700567     -.13770400648E-03 -.14056216218E-02 -.10289248223E-01
#  eigenvalue       -432.5779002       -56.2999996        -8.0195796
#  occupation          2.0000000         2.0000000         2.0000000
#                         4s
#                      .67672457145E-05
#                      .52433555622E-04
#                      .27542140176E-03
#                      .11385105532E-02
#                      .39638889892E-02
#                      .11141823934E-01
#                      .24199485449E-01
#                      .23635461074E-01
#                     -.86629586111E-01
#                     -.16858578857
#                      .20914118943
#                      .45009256240
#                     -.66039837454
#                     -.52841423378
#  eigenvalue          -.6820825
#  occupation          2.0000000
#                         2p                3p                4p
#    3887.2779120     -.14091489711E-02  .55163692341E-03 -.12353025549E-03
#    921.38746794     -.11824248481E-01  .46536267233E-02 -.10236990144E-02
#    297.23687794     -.59318376011E-01  .23913666092E-01 -.53795884729E-02
#    111.98503061     -.19650264698      .82558545696E-01 -.18243440677E-01
#    46.036651521     -.39979618505      .18068169175     -.41598305246E-01
#    19.874514020     -.40047929730      .17249174000     -.36301597299E-01
#    8.3860704769     -.11642148970     -.20867208076      .52357774291E-01
#    3.5587045967     -.69123732532E-03 -.58236510149      .17916747530
#    1.4472701026     -.21634064558E-02 -.35374187864      .74045911853E-01
#    .34777798750      .41503324359E-03 -.20643116939E-01 -.53581167519
#    .10769857707     -.14525564545E-03  .36380126218E-02 -.58880824041
#  eigenvalue        -50.1448668        -5.8715542         -.3661269
#  occupation      3 * 2.0000000     3 * 2.0000000     3 * 1.0000000
#                         3d
#    84.424282461      .24528819112E-01
#    24.181572276      .14113430144
#    8.4017590184      .36875894777
#    2.9804912063      .48406290604
#    .97899916568      .28244202297
#  eigenvalue         -2.0988900
#  occupation      5 * 2.0000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef    definitions=  1
4S(DZ)   basis=as DZ
$ehtao
*
4S(DZ)   ehtdata   (4d20.14)
# SCF energy is    -2234.1300405905 a.u.
#
     1  s      eigenvalue=-.43257598995361D+03   nsaos=8
 .37097259259619D+00 .69519899748168D+00-.38319544999992D-01 .14744671752422D-01
-.57966899602413D-02 .24433322336262D-02-.65855058841613D-03 .29277254763863D-03
     2  s      eigenvalue=-.56291604153201D+02   nsaos=8
 .12573934071742D+00 .37590516622013D+00 .56182001135715D+00 .53939002174325D+00
 .59131261949053D-01-.70409748027459D-02 .17934643093880D-02-.79229560439829D-03
     3  s      eigenvalue=-.80173521238562D+01   nsaos=8
 .49383088553620D-01 .15918484852738D+00 .35479793026251D+00 .49750635115110D+00
-.56379128242509D+00-.71996293249417D+00-.34460690031921D-01 .99354441496713D-02
     4  s      eigenvalue=-.68144923597635D+00   nsaos=8
-.13588847232983D-01-.44302726211976D-01-.10497826277366D+00-.15470817139329D+00
 .21490988393044D+00 .45301058990655D+00-.66316571072753D+00-.52612763122354D+00
     1  p      eigenvalue=-.50145406172146D+02   nsaos=6
 .81038875281133D-01 .89931206716062D+00-.10467637950695D+00 .35591121242013D-02
 .19864013100485D-03-.61113582485636D-04
     2  p      eigenvalue=-.58713989315709D+01   nsaos=6
 .31962872966371D-01 .39507275647178D+00 .22863245083819D+00-.87423582981120D+00
 .20760039742949D-01-.31080395649199D-02
     3  p      eigenvalue=-.36566953118867D+00   nsaos=6
 .70606190437654D-02 .88495083298784D-01 .64343913105558D-01-.24418588462367D+00
-.51271963170297D+00-.62263946805601D+00
     1  d      eigenvalue=-.20990510281660D+01   nsaos=2
 .84670092121690D+00 .28243353451208D+00
$end 

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Modified: Thu Sep 24 14:17:07 1998 GMT
Page accessed 5156 times since Wed Jun 2 23:28:25 1999 GMT