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# RCS #####################################################################
# $Id: cu,v 1.3 1992/08/27 16:30:53 ansgar Exp $  
# $Log: cu,v $
# Revision 1.3  1992/08/27  16:30:53  ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.2  1992/08/14  13:04:40  chris
# basissets SVP, SVDP, DZP, DZDP
#
# Revision 1.1  1992/04/28  11:06:12  cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
#                   BASIS SET LIBRARY FOR COPPER
#                         (fully optimized)
#
###############################################################################
#       HF limit : E(2D) = -1638.9501 a.u. (C. Froese Fischer, 1977)
###############################################################################
#       Roothaan parameters for Cu(2S) in symmetry I:
#        a = 0          b = 0
#       Roothaan parameters for Cu(2D) in symmetry I:
#        a = 80/81      b = 80/81
###############################################################################
#
*
cu SV
# cu    (14s8p5d) / [5s2p2d]     {63311/53/41}
# SCF energy is    -1638.6871046889 a.u. (virial theorem =  1.999999997)
# optimized for atomic state Cu(2S)
# H.Horn, Feb. 1992
*
   6  s
  76381.348056      .14336079896E-02
  11468.777499      .10986749865E-01
  2609.4246495      .54513652465E-01
  736.75033098      .18990128258
  239.82419958      .38581959211
  82.656829252      .29790607498
   3  s
  160.13544196     -.11146778567
  18.834177695      .65349301031
  7.7176595741      .44770534421
   3  s
  13.710846717     -.22870911122
  2.2349895670      .73464423031
  .87818360069      .43273070874
   1  s
  .87187458064E-01  1.0000000000
   1  s
  .32969114665E-01  1.0000000000
   5  p
  991.24075782      .93878498798E-02
  233.69376116      .70208282458E-01
  74.020930927      .27323522220
  26.664967447      .53580792728
  9.9192087478      .34575794906
   3  p
  5.1519553926      .34229108083
  1.9638205828      .56456592484
  .71560097037      .24078584318
   4  d
  47.335049590      .32375547758E-01
  13.161666077      .16810218684
  4.3693777244      .38477707982
  1.4132925109      .46147880178
   1  d
  .38878001452      .32388873258
*
cu SVP
*
-> cu SV
-> cu P
*
cu SVDP
*
-> cu SV
-> cu DP
*
cu DZ
# cu    (14s9p5d) / [8s5p3d]     {62111111/33111/311}
# SCF energy is    -1638.8537855703 a.u. (virial theorem =  2.000000008)
# optimized for atomic state Cu(2S)
# H.Horn, Feb. 1992
*
   6  s
  441087.25070     -.21814173104E-03
  66112.021187     -.16921935882E-02
  15047.011425     -.88137131631E-02
  4263.4273084     -.35954659517E-01
  1396.3815797     -.11742970473
  511.96055788     -.28844267427
   2  s
  203.45426948     -.42678898925
  82.792337027     -.33044128545
   1  s
  20.854285634      1.0000000000
   1  s
  9.0410679584      1.0000000000
   1  s
  2.7518135173      1.0000000000
   1  s
  1.0434856515      1.0000000000
   1  s
  .11172292442      1.0000000000
   1  s
  .41041020330E-01  1.0000000000
   3  p
  2530.0965671      .19137941259E-02
  600.09792954      .15797670964E-01
  194.08204479      .76271259615E-01
   3  p
  73.671821377      .23881452309
  30.447369690      .44980015897
  13.122714875      .39337682391
   1  p
  5.5214839972      1.0000000000
   1  p
  2.1457922130      1.0000000000
   1  p
  .76797488702      1.0000000000
   3  d
  47.313743703      .32399760431E-01
  13.154688449      .16822706530
  4.3662885749      .38494429603
   1  d
  1.4122065936      1.0000000000
   1  d
  .38840713001      1.0000000000
*
cu DZP
*
-> cu DZ
-> cu P
*
cu DZDP
*
-> cu DZ
-> cu DP
*
cu P
# additional p-GTO, steeper one of DP
# Ref.: Wachters, JCP, 52 (1970), 1033  (2P)
*
   1  p
   .155065    1.000000
*
cu DP
# two additional p-GTOs
# Ref.: Wachters, JCP, 52 (1970), 1033  (2P)
*
   1  p
   .155065    1.000000
   1  p
   .046199    1.000000
*
cu SV.2D
# cu    (14s8p5d) / [5s2p2d]     {63311/53/41}
# SCF energy is    -1638.6888235293 a.u. (virial theorem =  1.999999995)
# optimized for atomic state Cu(2D)
# H.Horn, Feb. 1992
*
   6  s
  76441.483694      .14236548869E-02
  11477.790484      .10910644019E-01
  2611.4773990      .54139319495E-01
  737.33531101      .18863206957
  240.02819227      .38341646126
  82.721112667      .29645681555
   3  s
  160.07447183     -.11037499013
  18.854087693      .64586203973
  7.7438526664      .44511050812
   3  s
  13.678658833     -.22684755916
  2.2583597115      .72397240174
  .92525661579      .44844017401
   1  s
  .11230399914      1.0000000000
   1  s
  .40284781398E-01  1.0000000000
   5  p
  992.72307597      .93175796186E-02
  234.04596361      .69700456956E-01
  74.134753817      .27142951620
  26.708216293      .53302361898
  9.9388942670      .34497597149
   3  p
  5.1723533157      .34117916471
  1.9886580886      .56490792867
  .74082834491      .23633706463
   4  d
  51.450878275      .29310871659E-01
  14.407297306      .15692891159
  4.8492105297      .37782937703
  1.6197414063      .47047689440
   1  d
  .47651036757      .31043766967
*
cu DZ.2D
# cu    (14s9p5d) / [8s5p3d]     {62111111/33111/311}
# SCF energy is    -1638.8580377352 a.u. (virial theorem =  2.000000008)
# optimized for atomic state Cu(2D)
# H.Horn, Feb. 1992
*
   6  s
  440480.26853     -.21857778985E-03
  66021.707089     -.16955287353E-02
  15027.026044     -.88304603562E-02
  4257.8942962     -.36020138492E-01
  1394.7092119     -.11759679855
  511.59632707     -.28847843303
   2  s
  203.51932609     -.42625215423
  82.888325211     -.33079750484
   1  s
  20.874030238      1.0000000000
   1  s
  9.0731522715      1.0000000000
   1  s
  2.8154715034      1.0000000000
   1  s
  1.0903780229      1.0000000000
   1  s
  .13554753059      1.0000000000
   1  s
  .48552535076E-01  1.0000000000
   3  p
  2530.4214813      .19166163175E-02
  600.22045337      .15817287356E-01
  194.19339716      .76292947712E-01
   3  p
  73.779926219      .23875925557
  30.529344707      .44983965372
  13.178984940      .39514396331
   1  p
  5.5574017364      1.0000000000
   1  p
  2.1797424619      1.0000000000
   1  p
  .79692551145      1.0000000000
   3  d
  51.443304983      .29319456167E-01
  14.404225180      .15699236141
  4.8477556014      .37790966643
   1  d
  1.6194940205      1.0000000000
   1  d
  .47641169909      1.0000000000
*
cu (14s9p6d)[8s5p4d]
cu DZ.6d
# cu    (14s9p6d) / [8s5p4d]     {62111111/33111/3111}
# SCF energy CU(2S) is    -1638.9045615314 a.u. (virial theorem =  2.000000001)
# H.Horn, Feb. 1992
*
   6  s
  441051.92315     -.21815949110E-03
  66107.660091     -.16922801935E-02
  15046.387894     -.88138975140E-02
  4263.2807959     -.35955584073E-01
  1396.3327061     -.11743183996
  511.95072601     -.28843386986
   2  s
  203.45845859     -.42674859857
  82.796894801     -.33044323359
   1  s
  20.856150501      1.0000000000
   1  s
  9.0434273683      1.0000000000
   1  s
  2.7547786296      1.0000000000
   1  s
  1.0461336815      1.0000000000
   1  s
  .11334456455      1.0000000000
   1  s
  .41809764884E-01  1.0000000000
   3  p
  2530.0174404      .19142187743E-02
  600.09192696      .15800163021E-01
  194.09448024      .76268471159E-01
   3  p
  73.686313161      .23880092118
  30.458500032      .44974987602
  13.130879763      .39361952224
   1  p
  5.5263086949      1.0000000000
   1  p
  2.1487388219      1.0000000000
   1  p
  .76949744882      1.0000000000
   3  d
  74.132172448     -.14890639861E-01
  21.360804957     -.89822488535E-01
  7.4993364791     -.26577418312
   1  d
  2.7598657986      1.0000000000
   1  d
  .95329772585      1.0000000000
   1  d
  .28404778701      1.0000000000
*
cu (14s9p6d)[8s5p4d].2D
cu DZ.6d.2D
# cu    (14s9p6d) / [8s5p4d]     {62111111/33111/3111}
# SCF energy is    -1638.8966386648 a.u. (virial theorem =  2.000000005)
# H.Horn, Feb. 1992
*
   6  s
  440470.85600     -.21857534860E-03
  66020.481023     -.16955096412E-02
  15026.487306     -.88306493591E-02
  4257.6871617     -.36021033699E-01
  1394.6509083     -.11759622051
  511.58715984     -.28846328709
   2  s
  203.52184057     -.42625038999
  82.890797447     -.33081678840
   1  s
  20.874723746      1.0000000000
   1  s
  9.0743806138      1.0000000000
   1  s
  2.8172467895      1.0000000000
   1  s
  1.0921019850      1.0000000000
   1  s
  .13641536549      1.0000000000
   1  s
  .48956562982E-01  1.0000000000
   3  p
  2530.6195542      .19167490800E-02
  600.27456764      .15817853002E-01
  194.22284655      .76283870719E-01
   3  p
  73.800437811      .23873357550
  30.542421892      .44980338127
  13.187890667      .39540040726
   1  p
  5.5627879370      1.0000000000
   1  p
  2.1831701178      1.0000000000
   1  p
  .79838169498      1.0000000000
   3  d
  81.337559529     -.12614815448E-01
  23.583682034     -.78331410279E-01
  8.3485322686     -.24252623798
   1  d
  3.1356918008      1.0000000000
   1  d
  1.1261049540      1.0000000000
   1  d
  .35862185700      1.0000000000
*
###############################################################################
# atomic SCF calculation of --->  Cu(2S) 14s9p5d  <---
# SCF energy is    -1638.8759333736 a.u. (virial theorem =  2.000000000)
# derived from wachters 14s9p5d by reoptimization
# REF.:       a.j.h. wachters, J.C.P. vol. 52, no.3, 1970, p. 1034
# H.Horn, Feb. 1992
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    417243.26798     -.21109923248E-03 -.65169161546E-04  .24322837498E-04
#    62542.341719     -.16383101655E-02 -.50187278170E-03  .18838709127E-03
#    14235.064195     -.85132155135E-02 -.26559624597E-02  .98949430447E-03
#    4031.3416032     -.34710765178E-01 -.10815243668E-01  .40819684418E-02
#    1314.8831428     -.11316092955     -.37842850566E-01  .14159141094E-01
#    474.51894435     -.27883880211     -.10154830050      .39321049797E-01
#    185.08352194     -.42161110554     -.21440547124      .83612441162E-01
#    75.882545113     -.26862069962     -.16938435732      .76020666934E-01
#    23.217513462     -.26847756083E-01  .49215050920     -.29371000202
#    9.7597907626      .57707896280E-02  .62680475436     -.50793173092
#    2.6923890510     -.17573913821E-02  .62014541465E-01  .62864945820
#    1.0416542316      .74955421776E-03 -.10419511260E-01  .63009866480
#    .11351718019     -.16267230512E-03  .21442008176E-02  .22480845979E-01
#    .41612775766E-01  .81497318251E-04 -.10615909104E-02 -.88052464582E-02
#  eigenvalue       -328.7758839       -40.7985151        -4.9892176
#  occupation          2.0000000         2.0000000         2.0000000
#                         4s
#                     -.41406994816E-05
#                     -.32197793014E-04
#                     -.16815938124E-03
#                     -.69927438110E-03
#                     -.24026667405E-02
#                     -.67761890291E-02
#                     -.14186318240E-01
#                     -.13581983263E-01
#                      .54222701901E-01
#                      .92537907980E-01
#                     -.13637242136
#                     -.24857779698
#                      .45325479888
#                      .64572766204
#  eigenvalue          -.2314982
#  occupation          1.0000000
#                         2p                3p
#    2515.9327245     -.18523160229E-02  .68701886991E-03
#    596.19620656     -.15333284260E-01  .56743477957E-02
#    191.87294741     -.74635067355E-01  .28625373563E-01
#    71.970267595     -.23384291301      .92619224381E-01
#    29.314065411     -.43149789368      .18757451641
#    12.482937288     -.36242767079      .12277399125
#    4.8994459780     -.72253263423E-01 -.32658718660
#    1.9683827673      .26942110621E-02 -.58390915316
#    .72135662162     -.17161348158E-02 -.25677311696
#  eigenvalue        -35.5983703        -3.3034866
#  occupation      3 * 2.0000000     3 * 2.0000000
#                         3d
#    47.334552377      .32373193216E-01
#    13.159645034      .16815085434
#    4.3676306872      .38490809619
#    1.4125294592      .46151016951
#    .38838891095      .32376312946
#  eigenvalue          -.4669273
#  occupation      5 * 2.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  Cu(2S) 14s9p6d  <---
# SCF energy is    -1638.9266497408 a.u. (virial theorem =  2.000000001)
# H.Horn, Dec. 1991
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    417378.74449     -.21101372228E-03 -.65140900079E-04  .24317762561E-04
#    62562.522992     -.16376507784E-02 -.50166102756E-03  .18834267341E-03
#    14239.611989     -.85098883874E-02 -.26548310129E-02  .98931291840E-03
#    4032.6043167     -.34697883705E-01 -.10810999971E-01  .40810415718E-02
#    1315.2878969     -.11312372102     -.37828084700E-01  .14157350014E-01
#    474.66149936     -.27877399644     -.10151855694      .39314409609E-01
#    185.13562203     -.42160813572     -.21436312088      .83621356287E-01
#    75.900575515     -.26872041256     -.16947320849      .76050526596E-01
#    23.224263440     -.26876717945E-01  .49179190177     -.29344758301
#    9.7635685959      .57801680832E-02  .62702566321     -.50836302280
#    2.6950812702     -.17646460966E-02  .62214808685E-01  .62722453373
#    1.0443342768      .75471274662E-03 -.10490247862E-01  .63128704764
#    .11513078968     -.16525143893E-03  .21758391933E-02  .22792756041E-01
#    .42395109492E-01  .82827218698E-04 -.10771577930E-02 -.88568423084E-02
#  eigenvalue       -328.7838501       -40.8100313        -5.0028629
#  occupation          2.0000000         2.0000000         2.0000000
#                         4s
#                      .42024686024E-05
#                      .32674680941E-04
#                      .17067845749E-03
#                      .70961027347E-03
#                      .24389217233E-02
#                      .68763145259E-02
#                      .14405761050E-01
#                      .13784826057E-01
#                     -.54971626341E-01
#                     -.94115673254E-01
#                      .13842456332
#                      .25259573969
#                     -.46082241698
#                     -.63963142286
#  eigenvalue          -.2356409
#  occupation          1.0000000
#                         2p                3p
#    2528.9423290      .18359554012E-02  .68096197403E-03
#    599.28174725      .15203004279E-01  .56292492170E-02
#    192.87492322      .74069937203E-01  .28403210670E-01
#    72.349301246      .23251232220      .92127969884E-01
#    29.469687380      .43059578325      .18701515465
#    12.549413780      .36407721422      .12474231383
#    4.9368239116      .73486879029E-01 -.32230799481
#    1.9838088189     -.26292282932E-02 -.58554495474
#    .72654766139      .17175932126E-02 -.25968540433
#  eigenvalue        -35.6095546        -3.3164295
#  occupation      3 * 2.0000000     3 * 2.0000000
#                         3d
#    74.098495198     -.14374222549E-01
#    21.350010975     -.86685343324E-01
#    7.4964091993     -.25637014943
#    2.7592817232     -.40370889749
#    .95333621274     -.39420557640
#    .28405988315     -.23096040309
#  eigenvalue          -.4825825
#  occupation      5 * 2.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  Cu(2D) 14s9p5d  <---
# SCF energy is    -1638.8802016204 a.u. (virial theorem =  2.000000005)
# derived from wachters 14s9p5d by reoptimization
# REF.:       a.j.h. wachters, J.C.P. vol. 52, no.3, 1970, p. 1034
# H.Horn, Feb. 1992
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    419608.41108     -.20961342681E-03  .64705615482E-04 -.24297698050E-04
#    62896.550914     -.16268016116E-02  .49837268521E-03 -.18812944643E-03
#    14315.513342     -.84542721232E-02  .26371156860E-02 -.98870156782E-03
#    4053.9869474     -.34479760217E-01  .10743295831E-01 -.40766616648E-02
#    1322.1820107     -.11249260133      .37596150617E-01 -.14159741166E-01
#    477.09065674     -.27767606384      .10105563152     -.39319895574E-01
#    186.02410923     -.42155762212      .21376175730     -.83964521054E-01
#    76.209579504     -.27041939358      .17103878763     -.76846127551E-01
#    23.321005999     -.27368514317E-01 -.48734866017      .29109811511
#    9.8210159431      .59637824246E-02 -.62958283362      .51637130469
#    2.7475347480     -.18841058054E-02 -.64813394464E-01 -.60846863946
#    1.0878495855      .82828897878E-03  .11207025701E-01 -.64976576504
#    .13621273700     -.18707829537E-03 -.23567853750E-02 -.23659722237E-01
#    .48824075631E-01  .89615516104E-04  .11103408934E-02  .87160538003E-02
#  eigenvalue       -329.0237220       -41.0718023        -5.2465954
#  occupation          2.0000000         2.0000000         2.0000000
#                         4s
#                     -.49086534034E-05
#                     -.38103224668E-04
#                     -.19952415740E-03
#                     -.82701018741E-03
#                     -.28558166010E-02
#                     -.80151888875E-02
#                     -.16974782565E-01
#                     -.16124591708E-01
#                      .63311434340E-01
#                      .11376644695
#                     -.16308924997
#                     -.30016512943
#                      .57451005310
#                      .55086432693
#  eigenvalue          -.2808723
#  occupation          2.0000000
#                         2p                3p
#    2553.5208245     -.18054829424E-02 -.67438042358E-03
#    605.11315399     -.14961311297E-01 -.55805165833E-02
#    194.76901125     -.73010558311E-01 -.28185176125E-01
#    73.073110243     -.22993856812     -.91754666591E-01
#    29.775339622     -.42863863661     -.18723950906
#    12.686470290     -.36719737848     -.12914773625
#    5.0148733902     -.76154581647E-01  .31514576533
#    2.0301779523      .26405699046E-02  .58938442400
#    .75754637024     -.16968414351E-02  .26069760264
#  eigenvalue        -35.8668938        -3.5440160
#  occupation      3 * 2.0000000     3 * 2.0000000
#                         3d
#    51.448229225     -.29312833088E-01
#    14.404211300     -.15699149148
#    4.8473104075     -.37793986919
#    1.6191823444     -.47050103500
#    .47622154718     -.31025837121
#  eigenvalue          -.7240491
#  occupation      5 * 1.8000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  Cu(2D) 14s9p6d  <---
# SCF energy is    -1638.9187640157 a.u. (virial theorem =  2.000000008)
# H.Horn, Dec. 1991
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    419546.24968      .20965291190E-03  .64716433463E-04 -.24306161965E-04
#    62886.947733      .16271051333E-02  .49845910175E-03 -.18819173202E-03
#    14313.476978      .84556565373E-02  .26374852308E-02 -.98902982978E-03
#    4053.4998392      .34483814252E-01  .10744476556E-01 -.40777066605E-02
#    1322.0683514      .11249916756      .37597499997E-01 -.14163159229E-01
#    477.06654030      .27767760205      .10105635807     -.39325220785E-01
#    186.02012023      .42154652048      .21374963238     -.83979297854E-01
#    76.209742186      .27041267388      .17104121047     -.76848969786E-01
#    23.323635725      .27373797598E-01 -.48718137375      .29099334250
#    9.8228231542     -.59659090168E-02 -.62966717797      .51661872005
#    2.7491481984      .18874780021E-02 -.64931443285E-01 -.60764459208
#    1.0895944142     -.83095974529E-03  .11248843374E-01 -.65045884669
#    .13708305219      .18827992569E-03 -.23721151679E-02 -.23845531718E-01
#    .49232490209E-01 -.90196586959E-04  .11171032421E-02  .87391428927E-02
#  eigenvalue       -329.0278538       -41.0787321        -5.2548356
#  occupation          2.0000000         2.0000000         2.0000000
#                         4s
#                      .49389896621E-05
#                      .38336297675E-04
#                      .20075824104E-03
#                      .83198813720E-03
#                      .28733040343E-02
#                      .80621722035E-02
#                      .17078976160E-01
#                      .16213864230E-01
#                     -.63641592392E-01
#                     -.11455414705
#                      .16404782051
#                      .30199216692
#                     -.57697806181
#                     -.54903904532
#  eigenvalue          -.2831039
#  occupation          2.0000000
#                         2p                3p
#    2562.5597802      .17945375000E-02  .67030256729E-03
#    607.25870166      .14873816815E-01  .55501492545E-02
#    195.46732970      .72628514714E-01  .28034178206E-01
#    73.337860472      .22902961240      .91418568176E-01
#    29.884013065      .42799253380      .18684495621
#    12.733478041      .36827927838      .13047418097
#    5.0423231861      .77051269149E-01 -.31201245162
#    2.0417165493     -.25790078720E-02 -.59043733838
#    .76137842163      .16953705495E-02 -.26293924779
#  eigenvalue        -35.8735622        -3.5517285
#  occupation      3 * 2.0000000     3 * 2.0000000
#                         3d
#    81.328012981      .12617178088E-01
#    23.581100546      .78327549824E-01
#    8.3488696944      .24246093076
#    3.1362974971      .40300874967
#    1.1264505228      .40383813291
#    .35866278028      .21684468540
#  eigenvalue          -.7345980
#  occupation      5 * 1.8000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  Cu(2S) 16s11p8d  <---
# SCF energy is    -1638.9589410055 a.u. (virial theorem =  1.999999998)
# H.Horn, Dec. 1991
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    1088928.4637      .63743215736E-04  .19592724001E-04 -.73193738475E-05
#    163137.68855      .49508093772E-03  .15254103020E-03 -.57173932330E-04
#    37127.213265      .25950175482E-02  .79887496069E-03 -.29808646470E-03
#    10513.931917      .10814905792E-01  .33632578257E-02 -.12638099371E-02
#    3428.4827933      .37905864622E-01  .11947756412E-01 -.44635083828E-02
#    1236.4842805      .11122574562      .36987554632E-01 -.14039696658E-01
#    480.94982187      .25731066327      .94876863040E-01 -.36034998930E-01
#    198.13262754      .39693811096      .19101544684     -.76354073700E-01
#    84.326235356      .29128393787      .20048753275     -.82452170361E-01
#    30.834382691      .47311119320E-01 -.21611046692      .10107017653
#    14.693529682     -.92778835191E-02 -.63351822637      .47953162779
#    6.8851249800      .37084937985E-02 -.30589700484      .22014307350
#    2.4426407582     -.11912304372E-02 -.19257591938E-01 -.74105643001
#    .94321852932      .35998278771E-03  .69526867891E-03 -.52522817248
#    .10796514462     -.73877405494E-04 -.29488795207E-03 -.14055551034E-01
#    .39037744332E-01  .36098145853E-04  .14034647170E-03  .50885611787E-02
#  eigenvalue       -328.7912185       -40.8177232        -5.0106188
#  occupation          2.0000000         2.0000000         2.0000000
#                         4s
#                      .12689717122E-05
#                      .99312762111E-05
#                      .51636458760E-04
#                      .21975306493E-03
#                      .77266874164E-03
#                      .24465869443E-02
#                      .62414097795E-02
#                      .13419805373E-01
#                      .14305602399E-01
#                     -.17416645033E-01
#                     -.92319257162E-01
#                     -.38546602399E-01
#                      .17076190750
#                      .22594807529
#                     -.54964289325
#                     -.55782689803
#  eigenvalue          -.2381068
#  occupation          1.0000000
#                         2p                3p
#    6271.0685915      .38182297540E-03 -.14082995948E-03
#    1486.0932023      .33166903575E-02 -.12251142446E-02
#    481.66646359      .17965210002E-01 -.67134401906E-02
#    182.94176046      .69962514644E-01 -.26685160652E-01
#    76.675998195      .19565073525     -.78002412325E-01
#    34.109258226      .36485052719     -.15357575699
#    15.759406341      .37831518597     -.16340238663
#    7.3444913440      .14695190288      .91660883004E-01
#    3.2956524069      .11861793979E-01  .46352552344
#    1.4109305653      .14056261473E-02  .46732360967
#    .55576545930      .13030810745E-03  .13846077064
#  eigenvalue        -35.6167666        -3.3236769
#  occupation      3 * 2.0000000     3 * 2.0000000
#                         3d
#    169.30920238      .27889778151E-02
#    50.498122727      .21447262764E-01
#    18.794386086      .85927928187E-01
#    7.7351182366      .21519269573
#    3.2808363546      .33341808183
#    1.3491727460      .35268710198
#    .51798400010      .26943334119
#    .17693853814      .11720013479
#  eigenvalue          -.4901184
#  occupation      5 * 2.0000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef    definitions=  2
2D(DZ)   basis=cu DZ.2D
2S(DZ)   basis=cu DZ
$ehtao
*
2D(DZ)   ehtdata   (4d20.14)
# SCF energy is    -1638.8580377352 a.u.
#
     1  s      eigenvalue=-.32902264217892D+03   nsaos=8
-.37379393621868D+00-.69376629943132D+00 .35764344365268D-01-.12692012446654D-01
 .44535583691805D-02-.17699398436485D-02 .39946017857272D-03-.19147311269190D-03
     2  s      eigenvalue=-.41065498575465D+02   nsaos=8
-.12488892929324D+00-.36962361179430D+00-.56190787271157D+00-.54362562585976D+00
-.52792648517893D-01 .68073410823858D-02-.15261072329015D-02 .71850613201576D-03
     3  s      eigenvalue=-.52449363477637D+01   nsaos=8
-.47367786596808D-01-.15096304897672D+00-.33921192663689D+00-.47505062062721D+00
 .61968122148894D+00 .65762287968088D+00 .23342294631631D-01-.85977580035074D-02
     4  s      eigenvalue=-.28076400434046D+00   nsaos=8
-.95846968306021D-02-.30883494355374D-01-.73602404948191D-01-.10514407876938D+00
 .16491261941522D+00 .30244365840888D+00-.57861772754960D+00-.54667617810271D+00
     1  p      eigenvalue=-.35867661598978D+02   nsaos=5
-.84529320017645D-01-.91127796236437D+00-.87942459370501D-01-.72842537640936D-03
-.11410469707321D-02
     2  p      eigenvalue=-.35437249428271D+01   nsaos=5
 .31736156337634D-01 .37832630097674D+00-.27584084117377D+00-.60872560567106D+00
-.29076259030692D+00
     1  d      eigenvalue=-.72410524185979D+00   nsaos=3
 .49830764150201D+00 .47045716113975D+00 .31029360872530D+00
*
2S(DZ)   ehtdata   (4d20.14)
# SCF energy is    -1638.8537855703 a.u.
#
     1  s      eigenvalue=-.32877476592812D+03   nsaos=8
 .37368638524521D+00 .69401764303867D+00-.35376882972933D-01 .12315883356800D-01
-.41674159143149D-02 .16119191910768D-02-.34803682056203D-03 .17515724645664D-03
     2  s      eigenvalue=-.40792091501464D+02   nsaos=8
 .12485724460866D+00 .36970167149730D+00 .56378178693873D+00 .54352532869870D+00
 .50898397035069D-01-.65048991596617D-02 .14198904176466D-02-.70577762176999D-03
     3  s      eigenvalue=-.49874527579018D+01   nsaos=8
 .47076417968239D-01 .15015638952453D+00 .33934399836918D+00 .46765261733247D+00
-.63939451181640D+00-.63706757994529D+00-.22064458371210D-01 .87042755836108D-02
     4  s      eigenvalue=-.23137145006834D+00   nsaos=8
 .80277339519688D-02 .25904259286053D-01 .62273006429580D-01 .85365857341858D-01
-.13789524925367D+00-.24975062011758D+00 .46586422448852D+00 .63310327704229D+00
     1  p      eigenvalue=-.35599071176379D+02   nsaos=5
-.84647691034616D-01-.91220976457227D+00-.86576628677479D-01-.74416826642444D-03
-.11794866103445D-02
     2  p      eigenvalue=-.33030501793165D+01   nsaos=5
-.31549264855704D-01-.37566332327470D+00 .27921462451003D+00 .60706349367500D+00
 .29246020246033D+00
     1  d      eigenvalue=-.46685257058320D+00   nsaos=3
-.51409283123939D+00-.46143500785658D+00-.32368430951329D+00
$end 

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Modified: Thu Sep 24 14:22:22 1998 GMT
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