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# RCS #####################################################################
# $Id: zr,v 1.1 1992/04/28 11:07:11 cd02 Exp $  
# $Log: zr,v $
# Revision 1.1  1992/04/28  11:07:11  cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
#                   BASIS SET LIBRARY FOR ZIRKONIUM
#                          (fully optimized)
#
###############################################################################
#       Roothaan parameters for Zr(3F) in symmetry Oh:
#        a = 1      b = 2
#       Roothaan parameters for Zr(VALENCE 3d(2)4s(2)) in symmetry I:
#        a = 5/9    b = 5/9
###############################################################################
#
*
zr (17s11p8d)[6s3p3d]
zr sv
# zr    (17s11p8d) / [6s3p3d]     {633311/533/521}
# SCF energy is    -3538.5429604064 a.u. (virial theorem =  2.000000003)
# optimized for atomic ground state 3F
# H. Horn, Dec. 1991
*
   6  s
  149544.05850      .40699978661E-02
  22453.275098      .31210945100E-01
  5108.8043152      .15526352122
  1443.0988367      .54498896737
  471.07206624      1.1215941793
  162.96892048      .89758364874
   3  s
  312.11634587     -.11938714283
  38.046627762      .67730459499
  16.018043115      .46283600352
   3  s
  28.906826802     -.26463408786
  5.0573718600      .82807663939
  2.2856995852      .37452035742
   3  s
  3.7108753391     -.30788419384
  .76782821725      .83732858631
  .35214962375      .46750082947
   1  s
  .58912888553E-01  1.0000000000
   1  s
  .23188542677E-01  1.0000000000
   5  p
  2109.1630760      .18528758647E-01
  498.52175019      .14193439211
  158.96858506      .57489936762
  58.133991619      1.1842530883
  22.039623218      .81140715511
   3  p
  12.016333621      .35898917743
  5.0932274025      .59107352474
  2.2205631174      .20975829665
   3  p
  1.2072329198      .46941075379
  .51702841645      .56097338378
  .20983226260      .14607936125
   5  d
  184.76411780      .12492341021E-01
  54.370553555      .81905460540E-01
  19.725144179      .25321182016
  7.6175883433      .39224367964
  2.9100256677      .25136244884
   2  d
  1.8780854487      .15695411043
  .63312302076      .45034772075
   1  d
  .18934609427      1.0000000000
*
zr (17s11p8d)[12s7p4d]
zr dz
# zr    (17s11p8d) / [12s7p4d]       {611111111111/5111111/5111}
# SCF energy is    -3538.9140088956 a.u. (virial theorem =  1.999999999)
# dec. 23, 1991 h.horn
*
   6  s
  2257007.7250      .10074068280E-03
  338119.21822      .78274457142E-03
  76942.580222      .41050487293E-02
  21772.258925      .17188775211E-01
  7068.2546096      .61283601478E-01
  2508.6517868      .18913534868
   1  s
  943.42976657      1.0000000000
   1  s
  373.64743072      1.0000000000
   1  s
  154.26714866      1.0000000000
   1  s
  50.517774060      1.0000000000
   1  s
  21.959865177      1.0000000000
   1  s
  7.2760314538      1.0000000000
   1  s
  3.3977402942      1.0000000000
   1  s
  .89997020968      1.0000000000
   1  s
  .42044746525      1.0000000000
   1  s
  .72557557253E-01  1.0000000000
   1  s
  .29434161926E-01  1.0000000000
   5  p
  9179.7529307     -.13286246406E-02
  2175.5924613     -.11462932946E-01
  704.20662869     -.61274395213E-01
  266.59974029     -.23165053950
  110.60285720     -.60296324254
   1  p
  48.168936727      1.0000000000
   1  p
  21.625894604      1.0000000000
   1  p
  8.3136002903      1.0000000000
   1  p
  3.4766123354      1.0000000000
   1  p
  1.0425280060      1.0000000000
   1  p
  .37316585120      1.0000000000
   5  d
  275.25303431      .87138454085E-02
  82.118690353      .64440494870E-01
  30.538259185      .23988249817
  12.464915131      .48994764585
  5.1863377989      .53824386917
   1  d
  2.1132958409      1.0000000000
   1  d
  .64352325749      1.0000000000
   1  d
  .18046392009      1.0000000000
*
zr ecp-28-mwbopt
zr ecp-28-mwbopt 9s7p6d
# zr    (9s7p6d) / [6s4p4d]       {411111/4111/3111}
# SCF energy is      -46.4107439868 a.u.
# jan. 17, 1992 h.horn
*
   4  s
  11.300128337     -.13233056890
  8.5739220913      .43366873713
  5.9578287429     -.29914486551
  3.1540919884     -.46102721018
   1  s
  .82760149109      1.0000000000
   1  s
  .38084528241      1.0000000000
   1  s
  .90809469937E-01  1.0000000000
   1  s
  .46297410017E-01  1.0000000000
   1  s
  .22670106796E-01  1.0000000000
   4  p
  8.5431383724      .38722032239E-01
  4.5091951536     -.18923180809
  2.5658005514     -.13979332060E-01
  1.1705407508      .41874713175
   1  p
  .58663178197      1.0000000000
   1  p
  .28891473634      1.0000000000
   1  p
  .11950080434      1.0000000000
   3  d
  9.4255852978     -.76877695198E-02
  6.9700646759      .13705564465E-01
  1.2921999471     -.16508120120
   1  d
  .53827106663      1.0000000000
   1  d
  .21303152577      1.0000000000
   1  d
  .77298993858E-01  1.0000000000
*
###############################################################################
# atomic SCF calculation of --->  Zr(VALENCE) 17s11p8d (uncontracted)  <---
# SCF energy is    -3538.9305888828 a.u. (virial theorem =  1.999999998)
# taken from :
# handbook of gaussian basis sets, r.poirier, r.kari, i.csizmada
# reoptimized
# dec. 23, 1991 h.horn
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    1661633.6734      .84317833006E-04  .26735186320E-04 -.11113775572E-04
#    248972.08547      .65445139527E-03  .20876343284E-03 -.86550022089E-04
#    56667.728771      .34277343606E-02  .10875613455E-02 -.45285989051E-03
#    16049.977402      .14222762771E-01  .45977188110E-02 -.19062748428E-02
#    5235.4636091      .49350765402E-01  .16109846551E-01 -.67468391417E-02
#    1889.9746452      .14059665814      .49626681463E-01 -.20765472124E-01
#    737.49261373      .30376487363      .12047551383     -.52032949796E-01
#    306.88476354      .39835460001      .22409815168     -.99267656938E-01
#    133.91956684      .21981144450      .14272325198     -.72370605240E-01
#    47.324283166      .21239645492E-01 -.48118317089      .32531471698
#    20.804726065     -.39751683938E-02 -.62290141438      .58827855761
#    7.0509240234      .16142096350E-02 -.90252748703E-01 -.45862796563
#    3.2883403468     -.91117846811E-03  .16623619648E-01 -.79957254450
#    .89271525849      .35751848496E-03 -.51930110911E-02 -.71409068864E-01
#    .41136478506     -.18542382122E-03  .26906224925E-02  .18408332269E-01
#    .72349161514E-01  .48489060342E-04 -.67572514776E-03 -.39199495927E-02
#    .29110669734E-01 -.22481481846E-04  .31275846209E-03  .17707235739E-02
#  eigenvalue       -650.7028122       -91.3758810       -16.0525223
#  occupation          2.0000000         2.0000000         2.0000000
#                         4s                5s
#                     -.41996116138E-05  .11081365978E-05
#                     -.32707015169E-04  .86361646716E-05
#                     -.17113289300E-03  .45142633669E-04
#                     -.72056889696E-03  .19033292506E-03
#                     -.25513867178E-02  .67283737458E-03
#                     -.78647846933E-02  .20789976655E-02
#                     -.19771414272E-01  .52137925808E-02
#                     -.38015686541E-01  .10079150968E-01
#                     -.28169445194E-01  .74068158747E-02
#                      .13338916889     -.35435413483E-01
#                      .26122724862     -.71060299434E-01
#                     -.26634371968      .76455177458E-01
#                     -.72218735710      .21533525643
#                      .64053568030     -.24572112664
#                      .66028246051     -.41273830079
#                      .25899397654E-01  .64253165873
#                     -.85099759833E-02  .53742385767
#  eigenvalue         -2.4166949         -.2053426
#  occupation          2.0000000         2.0000000
#                         2p                3p                4p
#    6152.2124895     -.12876364196E-02 -.54905143656E-03  .19246479223E-03
#    1458.3986538     -.10878578151E-01 -.46694711825E-02  .16146029827E-02
#    471.14699477     -.55282513002E-01 -.24286873962E-01  .85607641716E-02
#    178.02870545     -.18701946802     -.85873364220E-01  .29944557755E-01
#    73.647733876     -.39130670388     -.19372628227      .70149622872E-01
#    32.131908219     -.40680445609     -.19410993724      .65445878069E-01
#    13.833046011     -.12910504052      .20693784766     -.90202859788E-01
#    6.1094090665     -.74920321336E-03  .60231237219     -.32105370478
#    2.7294950557     -.27342758651E-02  .32381573017     -.82349821766E-01
#    .94534651476      .82571995224E-03  .21224108082E-01  .67276543227
#    .34315519516     -.24892784663E-03 -.15786099384E-02  .46829505448
#  eigenvalue        -83.4765936       -13.0174669        -1.4845529
#  occupation      3 * 2.0000000     3 * 2.0000000     3 * 2.0000000
#                         3d                4d
#    273.15562854      .70706614584E-02  .17742286851E-02
#    81.487203538      .52175883051E-01  .12643903806E-01
#    30.306253050      .19330256351      .49729322372E-01
#    12.370864092      .39313171843      .92804364077E-01
#    5.1472606830      .42887712391      .10660860521
#    2.0969279865      .17903657400     -.12156811501
#    .63931780040      .10490461409E-01 -.54947354773
#    .17955707369     -.57376397562E-03 -.54418585681
#  eigenvalue         -7.5127935         -.3043244
#  occupation      5 * 2.0000000     5 *  .4000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  Zr(VALENCE,ecp) 9s7p6d (uncontracted)  <---
# SCF energy is      -46.4109825640 a.u.    (ncore =   28)
# obtained from zr 28-mwb 6s5p3d ("ZR-ECP(WB) DIRK ANDRAE") by decontraction
# and reoptimization
# jan. 17, 1992 h.horn
###############################################################################
#     exponents         coefficients
#                         4s                5s
#    11.393809019     -.13239031657      .42798167602E-01
#    8.6357460981      .41816475929     -.13828258613
#    5.6100198393     -.31621313337      .11469857511
#    3.0412092192     -.46312920451      .14339096615
#    .85801210797      .75623424441     -.30381274809
#    .40124983003      .53303677071     -.37560741661
#    .11045634470      .33805363249E-01  .19155441810
#    .59514690577E-01 -.12837178869E-01  .65765374000
#    .25946405161E-01  .23890284110E-02  .34946074190
#  eigenvalue         -2.5367892         -.2155565
#  occupation          2.0000000         2.0000000
#                         4p
#    8.5175750385      .37675496650E-01
#    4.4764776641     -.18875533484
#    1.7220588458     -.13951651869E-01
#    1.1510936789      .43742654888
#    .55790488501      .51034234327
#    .26321753218      .19571624995
#    .99476525636E-01  .15276328809E-01
#  eigenvalue         -1.5117204
#  occupation      3 * 2.0000000
#                         4d
#    10.237159512     -.57869694872E-02
#    6.4941491618      .13785842408E-01
#    1.3000837520     -.20961548725
#    .54235239729     -.41990088027
#    .21426000080     -.42008478278
#    .77511326016E-01 -.19135584304
#  eigenvalue          -.2899042
#  occupation      5 *  .4000000
###############################################################################
*
#=================================== ECP data ================================#
$ecp
*
zr ecp-28-mwb
# ZR MEFIT,WB Q=12 DIRK ANDRAE
*
    ncore = 28    lmax = 3
f
  -21.09377605    2     7.5400000
   -3.08069427    2     3.7700000
s-f
  150.26759106    2     8.2000000
   18.97621650    2     4.0897278
   21.09377605    2     7.5400000
    3.08069427    2     3.7700000
p-f
   99.62212372    2     7.1100000
   14.16873329    2     3.5967980
   21.09377605    2     7.5400000
    3.08069427    2     3.7700000
d-f
   35.04512355    2     5.3500000
    6.11125948    2     2.4918215
   21.09377605    2     7.5400000
    3.08069427    2     3.7700000
*
#============================== EHT start vectors ============================#
$ehtdef    definitions=  2
Zr(VALENCE)                    basis=zr dz
Zr(VALENCE,ecp)    ncore= 28   basis=zr ecp-28-mwbopt
$ehtao
*
Zr(VALENCE)   ehtdata   (4d20.14)
# SCF energy is    -3538.9140088956 a.u.
#
     1  s      eigenvalue=-.65070281586897E+03   nsaos=12
-.14416423330966E+00-.26320206424344E+00-.41672606131776E+00-.28516515689645E+00
-.34482520812379E-01 .79503412964182E-02-.34935266549356E-02 .19709908922916E-02
-.78580079622919E-03 .41910724978911E-03-.10794492095046E-03 .50636074391042E-04
     2  s      eigenvalue=-.91373974799348E+02   nsaos=12
-.47783612848481E-01-.10203149660978E+00-.21009678885160E+00-.19781071359060E+00
 .42387739263858E+00 .66936829721164E+00 .10679762732220E+00-.20755737670524E-01
 .65533112884537E-02-.34513357787244E-02 .85699311795873E-03-.40128350620408E-03
     3  s      eigenvalue=-.16051292338593E+02   nsaos=12
-.19935620986985E-01-.43698730095818E-01-.92209850888182E-01-.96470882062370E-01
 .27810241134572E+00 .62207954861506E+00-.39488462751997E+00-.84354588862879E+00
-.80978252970367E-01 .22147364062705E-01-.46138903446081E-02 .21116009386315E-02
     4  s      eigenvalue=-.24158717940505E+01   nsaos=12
 .75392874809692E-02 .16601863473300E-01 .35182126835200E-01 .37518462113689E-01
-.11388291555817E+00-.27343958543158E+00 .22390476354645E+00 .74821429105453E+00
-.60344111676825E+00-.68661719094695E+00-.28689549148362E-01 .97270734488609E-02
     5  s      eigenvalue=-.20498594323130E+00   nsaos=12
 .19866914863524E-02 .43726263494687E-02 .92980191055637E-02 .98779571184178E-02
-.30172992494661E-01-.74108255285568E-01 .64260713457215E-01 .22177758478995E+00
-.22879919330011E+00-.42299840511694E+00 .62783296412518E+00 .54911815151416E+00
     1  p      eigenvalue=-.83476783250954E+02   nsaos=7
 .39951632963757E+00-.43378733652945E+00-.27937207727868E+00-.38572499967300E-01
 .30398730743828E-02-.10558022815668E-02 .36833395579803E-03
     2  p      eigenvalue=-.13015307236902E+02   nsaos=7
 .18225246407212E+00-.23691543539503E+00-.18816006990078E-01 .54764019203474E+00
 .51154711506420E+00 .50601502634246E-01-.69869294298658E-02
     3  p      eigenvalue=-.14830970129633E+01   nsaos=7
-.64305716124124E-01 .84562796164479E-01 .12067904777240E-02-.27416442151903E+00
-.22384639475062E+00 .62140539792243E+00 .54122515375299E+00
     1  d      eigenvalue=-.75119752502187E+01   nsaos=4
 .89650580537673E+00 .18148689786094E+00 .10894674078364E-01-.63577857323864E-03
     2  d      eigenvalue=-.30346827794412E+00   nsaos=4
-.21888067954434E+00 .11781417965274E+00 .54875232434739E+00 .54695763453403E+00
*
Zr(VALENCE,ecp)   ehtdata   (4d20.14)
# SCF energy is      -46.4107439868 a.u.
#
     1  s      eigenvalue=-.25369652906973D+01   nsaos=6
 .50209855480648D+00 .79653196862138D+00 .48983068663375D+00 .22444567099088D-01
-.10270810612039D-01 .25631090393146D-02
     2  s      eigenvalue=-.21547498622698D+00   nsaos=6
-.17093651659362D+00-.33980666411912D+00-.34280752625398D+00 .42251643843261D+00
 .55901690146998D+00 .21951761887539D+00
     1  p      eigenvalue=-.15118902680040D+01   nsaos=4
 .32512524795341D+00 .49753670369437D+00 .22381043197844D+00 .25390526811660D-01
     1  d      eigenvalue=-.29005662723543D+00   nsaos=4
-.20883516903738D+00 .42062149449029D+00 .41786099771472D+00 .18994347048735D+00
$end
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Modified: Thu Sep 24 14:38:19 1998 GMT
Page accessed 4806 times since Tue Jun 1 19:43:46 1999 GMT