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karlsruhe-old
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GENBAS,
K2Cl,
README,
TZV,
al,
ar,
as,
b,
be,
br,
c,
ca,
cl,
co,
cr,
cu,
f,
fe,
ga,
ge,
h,
he,
k,
kr,
li,
methane,
mg,
mn,
n,
na,
ne,
neopentane,
ni,
o,
p,
s,
sc,
se,
si,
ti,
v,
xe,
zn,
zr
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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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