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# RCS #####################################################################
# $Id: ne,v 1.3 1992/08/27 16:30:53 ansgar Exp $  
# $Log: ne,v $
# Revision 1.3  1992/08/27  16:30:53  ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.2  1992/08/14  11:22:15  chris
# basissets SVP, DZP, TZP added
#
# Revision 1.1  1992/04/28  11:06:46  cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
#                   BASIS SET LIBRARY FOR NEON
#                        (fully optimized)
#
###############################################################################
#       HF limit : E(1S) = -128.54710 a.u. (C. Froese Fischer, 1977)
###############################################################################
#
*
ne SV
# ne    (7s4p) / [3s2p]     {511/31}
# SCF energy is     -128.37640681003 a.u. (virial theorem =  2.000000000)
# A.Schaefer, Jan. 92
*
   5  s
  3598.9736625     -.53259297003E-02
  541.32073112     -.39817417969E-01
  122.90450062     -.17914358188
  34.216617022     -.46893582977
  10.650584124     -.44782537577
   1  s
  1.3545953960      1.0000000000
   1  s
  .41919362639      1.0000000000
   3  p
  28.424053785     -.46031944795E-01
  6.2822510953     -.23993183041
  1.6978715079     -.50871724964
   1  p
  .43300700172      1.0000000000
*
ne SVP
*
-> ne SV
-> ne P
*
ne DZ
# ne    (8s4p) / [4s2p]     {5111/31}
# SCF energy is     -128.4675279880 a.u. (virial theorem =  2.000000000)
# H.Horn, Jan. 92
*
   5  s
  10880.939306     -.17016204009E-02
  1633.3374648     -.13062531102E-01
  371.49062178     -.65282334141E-01
  104.45545964     -.23451307991
  32.988575872     -.55500082895
   1  s
  10.820620157      1.0000000000
   1  s
  1.9072526872      1.0000000000
   1  s
  .54586681979      1.0000000000
   3  p
  28.391507535      .46446491393E-01
  6.2702151539      .24193624405
  1.6963316642      .51206996598
   1  p
  .43248286376      1.0000000000
*
ne DZP
*
-> ne DZ
-> ne P
*
ne TZ
# ne    (10s6p) / [6s3p]     {511111/411}
# SCF energy is     -128.5408109343 a.u. (virial theorem =  2.000000000)
# H.Horn, Jan. 92
*
   5  s
  25558.398320     -.50572691973E-03
  3832.9404804     -.39112485853E-02
  872.21073777     -.20134823525E-01
  246.53755414     -.79223427275E-01
  79.658394864     -.23675798479
   1  s
  27.919799646      1.0000000000
   1  s
  10.207131664      1.0000000000
   1  s
  2.7883186671      1.0000000000
   1  s
  1.1153994748      1.0000000000
   1  s
  .38234010539      1.0000000000
   4  p
  99.760966431      .65648661623E-02
  23.167688953      .45958151534E-01
  7.1133898669      .17349981025
  2.4418574365      .36486075150
   1  p
  .83442063174      1.0000000000
   1  p
  .26639881093      1.0000000000
*
ne TZP
*
-> ne TZ
-> ne P
*
ne P
# additional d-GTO 
# Ref.: PSD 16 (Huzinaga), p. 23
*
   1  d
  1.888   1.000
*
ne (9s5p)[5s3p]
# ne    (9s5p) / [5s3p]     {51111/311}
# SCF energy is     -128.5276822805 a.u. (virial theorem =  2.000000000)
# H.Horn, Jan. 92
*
   5  s
  20266.932875     -.70907696416E-03
  3040.1057052     -.54757667333E-02
  691.88432623     -.28009944334E-01
  195.72502767     -.10773027952
  63.504970417     -.30196470673
   1  s
  22.539870013      1.0000000000
   1  s
  8.3797265683      1.0000000000
   1  s
  1.6614610241      1.0000000000
   1  s
  .48983648173      1.0000000000
   3  p
  54.756753059     -.17165407822E-01
  12.440629882     -.10779792845
  3.6819653959     -.32223698216
   1  p
  1.1443605965      1.0000000000
   1  p
  .33086161036      1.0000000000
*
ne (11s7p)[6s4p]
# ne    (11s7p) / [6s4p]     {611111/4111}
# SCF energy is     -128.5445531091 a.u. (virial theorem =  2.000000000)
# H.Horn, Jan. 92
*
   6  s
  61048.000120     -.19682029125E-03
  9149.3065762     -.15271325720E-02
  2082.0949756     -.79642292086E-02
  589.11244268     -.32714379951E-01
  191.21572973     -.11016605762
  67.692869598     -.29510884991
   1  s
  25.107923933      1.0000000000
   1  s
  9.4812724488      1.0000000000
   1  s
  2.5044729033      1.0000000000
   1  s
  1.0074778194      1.0000000000
   1  s
  .35891189179      1.0000000000
   4  p
  174.99457842     -.25955698320E-02
  41.183305817     -.19666923271E-01
  12.905715328     -.85223009002E-01
  4.6431715537     -.23091681754
   1  p
  1.7476880161      1.0000000000
   1  p
  .64323175890      1.0000000000
   1  p
  .22296740637      1.0000000000
*
###############################################################################
# atomic SCF calculation of --->  Ne(1S) 8s4p (uncontracted)  <---
# SCF energy is     -128.4817072860 a.u. (virial theorem =  2.000000000)
# derived from Huzinaga 8s4p E(1S)=-128.48052504 by reoptimization
# H.Horn, Jan. 92
###############################################################################
#     exponents         coefficients
#                         1s                2s
#    8781.6343025     -.17858393574E-02  .42353752382E-03
#    1318.8016878     -.13674003927E-01  .31791015126E-02
#    300.19293700     -.67064457694E-01  .16607492988E-01
#    84.732396626     -.22842790741      .57529161061E-01
#    27.249648921     -.46297753656      .15891326185
#    9.3958910787     -.35931476697      .15937364298
#    1.7096816130     -.25419690619E-01 -.54488965996
#    .50164806296      .49656366891E-02 -.58799674198
#  eigenvalue        -32.7625067        -1.9182001
#  occupation          2.0000000         2.0000000
#                         2p
#    28.386432278      .46090318774E-01
#    6.2703232566      .24012778142
#    1.6953858943      .50862337307
#    .43186665804      .45580067502
#  eigenvalue          -.8318294
#  occupation      3 * 2.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  Ne(1S) 9s5p  <---
# SCF energy is     -128.5282683986 a.u. (virial theorem =  2.000000000)
# H.Horn, Jan. 92
###############################################################################
#     exponents         coefficients
#                         1s                2s
#    18135.571486     -.72451669364E-03  .16857908982E-03
#    2720.9659792     -.55810730837E-02  .13343379524E-02
#    619.51654319     -.28457860667E-01  .66397868549E-02
#    175.47686647     -.10739718131      .27357681916E-01
#    57.133297969     -.28966746335      .75847969618E-01
#    20.538341094     -.44922629818      .17503351904
#    7.8363161326     -.25993530741      .10838696709
#    1.6547747705     -.15211227090E-01 -.56695857398
#    .48754750047      .21339157592E-02 -.56547719838
#  eigenvalue        -32.7680768        -1.9251433
#  occupation          2.0000000         2.0000000
#                         2p
#    54.752198336     -.17127665597E-01
#    12.440014270     -.10755341634
#    3.6819084426     -.32148624569
#    1.1443688938     -.48479608882
#    .33084439245     -.33318956642
#  eigenvalue          -.8445361
#  occupation      3 * 2.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  Ne(1S) 10s6p  <---
# SCF energy is     -128.5413027618 a.u. (virial theorem =  2.000000001)
# derived from hondo tz10s6p
#     E(1S)=-128.540448 (contracted 62111 / 411),
#     E(1S)=-128.540944 (uncontracted) by decontraction and reoptimization
# H.Horn, Jan. 92
###############################################################################
#     exponents         coefficients
#                         1s                2s
#    23889.581109     -.51363394284E-03 -.12053522439E-03
#    3582.9288168     -.39695804303E-02 -.93654056840E-03
#    815.40723262     -.20390224054E-01 -.48316681237E-02
#    230.66547899     -.79454964124E-01 -.19501914435E-01
#    74.828522411     -.23097465716     -.60779454442E-01
#    26.553247956     -.43228638533     -.14273970357
#    9.8880329322     -.34869043759     -.17690148935
#    2.8185338035     -.43501216736E-01  .18055659497
#    1.0957394534      .76891480100E-02  .60572825191
#    .37686271747     -.23884764262E-02  .36221069998
#  eigenvalue        -32.7703709        -1.9291471
#  occupation          2.0000000         2.0000000
#                         2p
#    99.765324227      .65584852524E-02
#    23.168129079      .45919210241E-01
#    7.1135137326      .17333335648
#    2.4420700527      .36451769046
#    .83446062725      .43811914305
#    .26638073705      .24193948293
#  eigenvalue          -.8488494
#  occupation      3 * 2.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  Ne(1S) 11s7p  <---
# SCF energy is     -128.5452957793 a.u. (virial theorem =  2.000000000)
# derived from Huzinaga 11s7p E(1S)=-128.54475611 by reoptimization
# H.Horn, Jan. 92
###############################################################################
#     exponents         coefficients
#                         1s                2s
#    50074.803609     -.20395852257E-03 -.48014070195E-04
#    7505.7595480     -.15820455158E-02 -.37066872370E-03
#    1708.2380534     -.82257763318E-02 -.19520988792E-02
#    483.62708916     -.33482314340E-01 -.79650302771E-02
#    157.52273710     -.10911951027     -.27408232547E-01
#    56.515113068     -.26965194082     -.73080084204E-01
#    21.689099447     -.42432090990     -.15277550905
#    8.5950473525     -.28255799137     -.14745751086
#    2.4970656354     -.28354171759E-01  .25519720232
#    .96713227437      .46723152834E-02  .59471121612
#    .34704225458     -.16159620469E-02  .30465173627
#  eigenvalue        -32.7717221        -1.9299538
#  occupation          2.0000000         2.0000000
#                         2p
#    174.99435045     -.25791708764E-02
#    41.180874438     -.19543968326E-01
#    12.905326407     -.84688810335E-01
#    4.6428437269     -.22945893870
#    1.7478067876     -.37768419793
#    .64332155155     -.38360836348
#    .22295002475     -.17565352357
#  eigenvalue          -.8499180
#  occupation      3 * 2.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  Ne(1S) 13s9p  <---
# SCF energy is     -128.5468510471 a.u. (virial theorem =  2.000000000)
# H.Horn, Jan. 92
###############################################################################
#     exponents         coefficients
#                         1s                2s
#    181770.78571      .40768808613E-04 -.95911373390E-05
#    27228.485263      .31688009756E-03 -.74236129657E-04
#    6196.7260908      .16616705789E-02 -.39229437937E-03
#    1755.0099196      .69565220442E-02 -.16344504278E-02
#    572.44536814      .24609469684E-01 -.59116525560E-02
#    206.57763682      .74290074220E-01 -.18103737580E-01
#    80.424858200      .18335985001     -.48656644719E-01
#    33.191658455      .33604962919     -.10094498251
#    14.366176653      .36287907680     -.16109974700
#    6.3667398037      .15335055843     -.72559573967E-01
#    2.1830544981      .10711494982E-01  .33452479241
#    .84532657321     -.28984874577E-03  .57282484016
#    .31633780129      .44085240392E-03  .24617463151
#  eigenvalue        -32.7723227        -1.9303066
#  occupation          2.0000000         2.0000000
#                         2p
#    498.42744129      .43118637179E-03
#    118.14634713      .36202284267E-02
#    38.035430333      .18244039018E-01
#    14.183585074      .65141248209E-01
#    5.7863196168      .16707971708
#    2.4600769305      .29267974332
#    1.0421216163      .35370811451
#    .42975513995      .28052716896
#    .16886233227      .93738234817E-01
#  eigenvalue          -.8503373
#  occupation      3 * 2.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  Ne(1S) 15s10p  <---
# SCF energy is     -128.5470422103 a.u. (virial theorem =  2.000000001)
# H.Horn, Jan. 92
###############################################################################
#     exponents         coefficients
#                         1s                2s
#    497899.99574     -.11577142461E-04  .27178994693E-05
#    74562.185721     -.90006507744E-04  .21149894019E-04
#    16968.384999     -.47312030286E-03  .11109095954E-03
#    4806.0095027     -.19930701742E-02  .46938091670E-03
#    1567.7540000     -.71990553073E-02  .16989686948E-02
#    565.86748596     -.22910911475E-01  .54781553864E-02
#    220.57795446     -.64193033667E-01  .15697290506E-01
#    91.286691044     -.15305960128      .39765890744E-01
#    39.557471262     -.28832804503      .84185158366E-01
#    17.748356185     -.36423362773      .14081345380
#    8.0692018414     -.22047060039      .12667110057
#    3.2823714687     -.31364912938E-01 -.11315338997
#    1.4744532940      .13233682206E-02 -.43662502625
#    .62792697657     -.14788278965E-02 -.46660422300
#    .25968349850      .12970195003E-03 -.14331797572
#  eigenvalue        -32.7724138        -1.9303748
#  occupation          2.0000000         2.0000000
#                         2p
#    815.76937401      .18367799665E-03
#    193.35502390      .15843983852E-02
#    62.608863159      .84140448502E-02
#    23.612622839      .32191584965E-01
#    9.7641961397      .93933723032E-01
#    4.2817772730      .20047732271
#    1.9152348087      .30310094127
#    .84774100839      .32975126000
#    .36604504525      .23673091079
#    .15100205188      .69122770736E-01
#  eigenvalue          -.8503927
#  occupation      3 * 2.0000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef    definitions=  1
1S(DZ)   basis=ne DZ
$ehtao
*
1S(DZ)   ehtdata   (4d20.14)
# SCF energy is     -128.4675279880 a.u.
#
     1  s      eigenvalue=-.32764308395892D+02   nsaos=4
 .63236163902572D+00-.42880424090565D+00-.40679770363863D-01 .88415016185931D-02
     2  s      eigenvalue=-.19116441662836D+01   nsaos=4
 .17335782816412D+00-.21525048244084D+00 .48134314295807D+00 .65660072662734D+00
     1  p      eigenvalue=-.83156614710041D+00   nsaos=2
 .69606724185763D+00 .45599973426367D+00
$end 
Modified: Fri May 13 21:29:17 1994 GMT
Page accessed 5156 times since Sun May 30 15:24:21 1999 GMT