# 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