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# RCS #####################################################################
# $Id: ti,v 1.3 1992/08/27 16:30:53 ansgar Exp $  
# $Log: ti,v $
# Revision 1.3  1992/08/27  16:30:53  ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.2  1992/08/14  11:32:18  chris
# basissets SVP, SVDP, DZP, DZDP
#
# Revision 1.1  1992/04/28  11:07:03  cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
#                   BASIS SET LIBRARY FOR TITAN
#                         (fully optimized)
#
###############################################################################
#       HF limit : E(3F) = -848.40600 a.u. (C. Froese Fischer, 1977)
###############################################################################
#       Roothaan parameters for Ti(3F) in symmetry Oh:
#        a = 1      b = 2
#       Roothaan parameters for Ti(VALENCE 3d(2)4s(2)) in symmetry I:
#        a = 5/9    b = 5/9
###############################################################################
#
*
ti SV
# ti    (14s8p5d) / [5s2p2d]     {63311/53/41}
# SCF energy is     -848.2820957739 a.u. (virial theorem =  2.000000002)
# optimized for atomic ground state Ti(3F)
# calculation performed in Oh-symmetry with 3d-occupation eg**2;
# H.Horn, Feb. 1992
*
   6  s
  42961.512185      .39127635355E-02
  6450.9759169      .29969820489E-01
  1467.7210915      .14836352707
  414.20997355      .51347285324
  134.48715840      1.0335365483
  46.122209796      .77854233930
   3  s
  89.447762543     -.28385401259
  10.223346060      1.6772785333
  4.1353774271      1.2411928456
   3  s
  6.7896181452     -.78399994518E-02
  1.1106730691      .25495493019E-01
  .47565975578      .16061172892E-01
   1  s
  .65986956934E-01  1.0000000000
   1  s
  .25210342250E-01  1.0000000000
   5  p
  522.03684782      .19754179642E-01
  122.68649489      .14460677619
  38.572903611      .54669004165
  13.672169319      1.0531647540
  5.0118529359      .69111213363
   3  p
  2.4131928282      .75803437136
  .93252270050      1.3036241399
  .35429058390      .53638653300
   4  d
  23.465125957      .26536380115E-01
  6.3332593832      .13796453963
  2.0766489946      .35312644228
  .69027361954      .48647124166
   1  d
  .21088738554      .33026314258
*
ti SVP
*
-> ti SV
-> ti P
*
ti SVDP
*
-> ti SV
-> ti DP
*
ti DZ
# ti    (14s9p5d) / [8s5p3d]     {62111111/33111/311}
# SCF energy is     -848.3790671511 a.u. (virial theorem =  1.999999996)
# optimized for atomic ground state Ti(3F)
# calculation performed in Oh-symmetry with 3d-occupation eg**2;
# H.Horn, Feb. 92
*
   6  s
  247254.20472     -.22396329076E-03
  37060.747577     -.17371198985E-02
  8435.1700312     -.90439019438E-02
  2389.8299020     -.36850817255E-01
  782.23119870     -.12004207715
  286.06776406     -.29336894009
   2  s
  113.20644330     -.39817814792
  45.845720390     -.29713034199
   1  s
  11.328524813      1.0000000000
   1  s
  4.8125219381      1.0000000000
   1  s
  1.3957658690      1.0000000000
   1  s
  .56327895193      1.0000000000
   1  s
  .80512959315E-01  1.0000000000
   1  s
  .31926457804E-01  1.0000000000
   3  p
  1298.4162107      .20247352194E-02
  307.75625781      .16472586005E-01
  99.131233927      .77667284617E-01
   3  p
  37.345305562      .24328819985
  15.210712602      .44259359185
  6.4368981418      .38049635541
   1  p
  2.5843928911      1.0000000000
   1  p
  1.0229993308      1.0000000000
   1  p
  .38233959020      1.0000000000
   3  d
  23.465751001      .26542832716E-01
  6.3332300693      .13802284593
  2.0764079893      .35327842933
   1  d
  .69041160389      1.0000000000
   1  d
  .21092515216      1.0000000000
*
ti DZP
*
-> ti DZ
-> ti P
*
ti DZDP
*
-> ti DZ
-> ti DP
*
ti P
# additional p-GTO, steeper one of DP
# Ref.: Wachters, JCP, 52 (1970), 1033
*
   1  p
   .101561    1.000000
*
ti DP
# two additional p-GTOs
# Ref.: Wachters, JCP, 52 (1970), 1033
*
   1  p
   .101561    1.000000
   1  p
   .034054    1.000000
*
ti DZ.valence
# ti    (14s9p5d) / [8s5p3d]     {62111111/33111/311}
# SCF energy is     -848.3429263316 a.u. (virial theorem =  1.999999993)
# optimized for atomic averaged 3d(2)4s(2) state
# H.Horn, Feb. 92
*
   6  s
  247241.48313     -.22397087106E-03
  37058.664392     -.17371913843E-02
  8434.6501758     -.90443441858E-02
  2389.6685433     -.36852802835E-01
  782.17836133     -.12004641302
  286.05543430     -.29335787793
   2  s
  113.20820440     -.39814084859
  45.848756504     -.29714298540
   1  s
  11.329152448      1.0000000000
   1  s
  4.8137797816      1.0000000000
   1  s
  1.3980297974      1.0000000000
   1  s
  .56498118910      1.0000000000
   1  s
  .81282942230E-01  1.0000000000
   1  s
  .32193738589E-01  1.0000000000
   3  p
  1298.2906966      .20248612466E-02
  307.72730704      .16473320383E-01
  99.123517455      .77665962189E-01
   3  p
  37.343978721      .24328164804
  15.210992347      .44257465125
  6.4375277213      .38050125967
   1  p
  2.5849912197      1.0000000000
   1  p
  1.0238527134      1.0000000000
   1  p
  .38280434091      1.0000000000
   3  d
  22.976836059      .28254268271E-01
  6.1887991896      .14611671458
  2.0232310679      .36880325681
   1  d
  .66729049739      1.0000000000
   1  d
  .20077046253      1.0000000000
*
###############################################################################
# atomic SCF calculation of --->  Ti(3F) 14s9p5d  <---
# SCF energy is     -848.3905740693 a.u. (virial theorem =  1.999999996)
# calculation performed in Oh-symmetry with 3d-occupation eg**2;
# derived from wachters 14s9p5d by reoptimization
# a.j.h. wachters, J.C.P. vol. 52, no.3, 1970, p. 1034
# original basis set : uncontracted E(3F)=-848.388384
#             contracted [ 8s5p3d ] E(3F)=-848.368146
# H.Horn, Feb. 1991
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    234254.99112     -.21671767191E-03 -.64277379770E-04  .22944608218E-04
#    35113.893849     -.16817292212E-02 -.49486805843E-03  .17738291840E-03
#    7992.0924132     -.87361468276E-02 -.26186013846E-02  .93366769494E-03
#    2263.2778921     -.35573211156E-01 -.10644353017E-01  .38323245287E-02
#    738.09133463     -.11556665221     -.37113073608E-01  .13292014556E-01
#    266.16616982     -.28267676842     -.98639519749E-01  .36309740776E-01
#    103.60665058     -.42236363110     -.20609765853      .76747719192E-01
#    42.243165335     -.26288863877     -.15920216168      .66621718654E-01
#    12.538685426     -.25287400364E-01  .48072166723     -.25720624714
#    5.1502732236      .53833567021E-02  .63148987895     -.50399492289
#    1.3552444373     -.18273171556E-02  .63871140441E-01  .57644147502
#    .56055133310      .90544562259E-03 -.13823103771E-01  .65855633760
#    .81054601392E-01 -.23528727829E-03  .32223586303E-02  .26429417994E-01
#    .32178918462E-01  .11615690458E-03 -.15621049434E-02 -.97329941151E-02
#  eigenvalue       -183.2692614       -21.4197345        -2.8705711
#  occupation          2.0000000         2.0000000         2.0000000
#                         4s
#                      .53143184297E-05
#                      .41192819982E-04
#                      .21600938345E-03
#                      .89141829330E-03
#                      .30729240623E-02
#                      .84857552541E-02
#                      .17771097773E-01
#                      .16029164621E-01
#                     -.63883417122E-01
#                     -.12734889879
#                      .17581251861
#                      .35943325851
#                     -.62925429459
#                     -.51521931383
#  eigenvalue          -.2198725
#  occupation          2.0000000
#                         2p                3p
#    1346.5023816      .19281959788E-02  .66534966381E-03
#    318.91903795      .15780950016E-01  .54407783050E-02
#    102.31640314      .75535903455E-01  .26866367699E-01
#    38.154176580      .23198360919      .84959611359E-01
#    15.351259732      .42613140999      .16912657986
#    6.4275898997      .37113530262      .13032604023
#    2.4823858635      .76838512787E-01 -.28047644277
#    1.0014587193     -.42391401512E-02 -.59813265361
#    .37714387165      .16711920204E-02 -.28055570811
#  eigenvalue        -17.7883022        -1.7925203
#  occupation      3 * 2.0000000     3 * 2.0000000
#                         3d
#    23.468327619      .26532603781E-01
#    6.3329759816      .13801115966
#    2.0761189397      .35326468418
#    .69027620676      .48642692972
#    .21085359200      .33011972437
#  eigenvalue          -.4371967
#  occupation      5 * 1.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  Ti(VALENCE) 14s9p5d  <---
# SCF energy is     -848.3544398589 a.u. (virial theorem =  1.999999999)
# derived from wachters 14s9p5d by reoptimization
# a.j.h. wachters, J.C.P. vol. 52, no.3, 1970, p. 1034
# original basis set : uncontracted E(3F)     =-848.388384
#                                   E(VALENCE)=-848.351440
#             contracted [ 8s5p3d ] E(VALENCE)=-848.331196
# H.Horn, Feb. 1991
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    234288.48095     -.21667866623E-03 -.64266066453E-04 -.22957499100E-04
#    35119.003153     -.16814171174E-02 -.49478381192E-03 -.17747962517E-03
#    7993.3024122     -.87344614680E-02 -.26180902873E-02 -.93418398660E-03
#    2263.6387429     -.35566108935E-01 -.10642416251E-01 -.38343255432E-02
#    738.21558286     -.11554463268     -.37105244080E-01 -.13299342079E-01
#    266.21325298     -.28263419739     -.98624782164E-01 -.36329146403E-01
#    103.62530584     -.42235604143     -.20606958083     -.76798762650E-01
#    42.250292548     -.26295279506     -.15927494377     -.66687675944E-01
#    12.542094683     -.25310914840E-01  .48043707525      .25718614127
#    5.1524438890      .53927512658E-02  .63165870262      .50470131357
#    1.3572247780     -.18350403978E-02  .64042383245E-01 -.57573897021
#    .56224785906      .91091932657E-03 -.13883551366E-01 -.65931781793
#    .81829421012E-01 -.23692427515E-03  .32376375606E-02 -.26656214678E-01
#    .32447109275E-01  .11665352263E-03 -.15648805749E-02  .97602885033E-02
#  eigenvalue       -183.2798055       -21.4315728        -2.8790347
#  occupation          2.0000000         2.0000000         2.0000000
#                         4s
#                      .53417479245E-05
#                      .41402486351E-04
#                      .21712792941E-03
#                      .89591082439E-03
#                      .30889436698E-02
#                      .85282680568E-02
#                      .17867641843E-01
#                      .16112280246E-01
#                     -.64155507253E-01
#                     -.12822633505
#                      .17685876449
#                      .36096404490
#                     -.62816773230
#                     -.51721468905
#  eigenvalue          -.2209063
#  occupation          2.0000000
#                         2p                3p
#    1347.1291561     -.19266535344E-02 -.66548364107E-03
#    319.06902343     -.15768846697E-01 -.54421267864E-02
#    102.36522275     -.75484112753E-01 -.26874660000E-01
#    38.172564715     -.23186617794     -.85003146727E-01
#    15.358752902     -.42605291734     -.16926231716
#    6.4309057586     -.37128273059     -.13059423126
#    2.4842546619     -.76944712465E-01  .28054003250
#    1.0027261042      .42524610048E-02  .59864467600
#    .37771059204     -.16738682660E-02  .27990627366
#  eigenvalue        -17.7999654        -1.8001513
#  occupation      3 * 2.0000000     3 * 2.0000000
#                         3d
#    22.979596459      .27210498706E-01
#    6.1886454717      .14076163224
#    2.0229749501      .35530868013
#    .66716726498      .48401770991
#    .20070380252      .33339060310
#  eigenvalue          -.4021069
#  occupation      5 *  .4000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef    definitions=  1
VALENCE(DZ)   basis=ti DZ.valence
$ehtao
*
VALENCE(DZ)   ehtdata   (4d20.14)
# SCF energy is     -848.3429263315 a.u.
#
     1  s      eigenvalue=-.18327961760075D+03   nsaos=8
 .38170299385260D+00 .68808568541386D+00-.32711384612775D-01 .11080615531656D-01
-.40585453638005D-02 .18278150787083D-02-.47665714557794D-03 .23514380374839D-03
     2  s      eigenvalue=-.21428535937406D+02   nsaos=8
-.12244966029688D+00-.35215892240718D+00-.54348774212878D+00-.55746176859062D+00
-.53455090097877D-01 .91643407592834D-02-.22144094768081D-02 .10715520160818D-02
     3  s      eigenvalue=-.28783252991479D+01   nsaos=8
 .44131500544405D-01 .13573860587393D+00 .29469982339999D+00 .47429329100595D+00
-.58036052351841D+00-.67174779222703D+00-.26414085777954D-01 .96766210034727D-02
     4  s      eigenvalue=-.22086095568251D+00   nsaos=8
 .10287533796269D-01 .31971419695888D-01 .73354495119061D-01 .12106303587579D+00
-.17687744609742D+00-.36496242179151D+00 .63493640636789D+00 .51007604217578D+00
     1  p      eigenvalue=-.17800707638882D+02   nsaos=5
-.91460377047705D-01-.91660370170251D+00-.79042344926168D-01 .24264646174593D-02
-.12897092186426D-02
     2  p      eigenvalue=-.18001814645575D+01   nsaos=5
 .31750282376784D-01 .34988459010847D+00-.27040908951539D+00-.60576954935355D+00
-.28846156421215D+00
     1  d      eigenvalue=-.40228838660405D+00   nsaos=3
-.46083270441434D+00-.48400431670380D+00-.33333216102532D+00
$end 
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Modified: Thu Sep 24 14:39:04 1998 GMT
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