# RCS ##################################################################### # $Id: b,v 1.4 1992/08/27 16:30:53 ansgar Exp $ # $Log: b,v $ # Revision 1.4 1992/08/27 16:30:53 ansgar # Basissatzverweise muessen das Elementsymbol enthalten. # # Revision 1.3 1992/08/14 11:16:37 chris # comments to additional d-GTO # # Revision 1.2 1992/08/12 13:51:23 chris # Polarisationsfunktionen SVP, DZP, TZP # # Revision 1.1 1992/04/28 11:00:33 cd02 # Initial revision # # RCS ##################################################################### $basis # # BASIS SET LIBRARY FOR BORON # (fully optimized) # ############################################################################### # HF limit : E(2P) = -24.529061 a.u. (C. Froese Fischer, 1977) ############################################################################### # Roothaan parameters for B(2P) in symmetry I: # a = 0 b = 0 ############################################################################### # * b SV # b (7s4p) / [3s2p] {511/31} # SCF energy is -24.49755868320 a.u. (virial theorem = 2.000000000) # A. Schaefer, Jan. 92 * 5 s 839.31830086 -.55929201074E-02 126.26464843 -.41565520771E-01 28.620600763 -.18299816983 7.8793722710 -.46540391866 2.4088857172 -.44173884791 1 s .25105109036 1.0000000000 1 s .83648866069E-01 1.0000000000 3 p 6.0332223619 -.35603672456E-01 1.2499157866 -.19895775769 .33871676350 -.50850202618 1 p .96415632351E-01 1.0000000000 * b SVP * -> b SV -> b P * b DZ # b (8s4p) / [4s2p] {5111/31} # SCF energy is -24.5228300102 a.u. (virial theorem = 2.000000005) # H. Horn, Aug. 91 * 5 s 2410.2061 .17549915E-02 361.86992 .13436405E-01 82.308593 .66369025E-01 23.109942 .23025297 7.2517259 .51498212 1 s 2.3666469 1.0000000 1 s .35987078 1.0000000 1 s .11162889 1.0000000 3 p 6.0017073 -.35545320E-01 1.2401097 -.19834505 .33668024 -.50478729 1 p .95590862E-01 1.0000000 * b DZP * -> b DZ -> b P * b TZ # b (10s6p) / [6s3p] {511111/411} # SCF energy is -24.5282379803 a.u. (virial theorem = 2.000000000) # H. Horn, Aug. 91 * 5 s 5658.4992 .55208327E-03 848.69703 .42651420E-02 193.13656 .21853165E-01 54.586317 .84570678E-01 17.600126 .24304764 1 s 6.1269618 1.0000000 1 s 2.2245270 1.0000000 1 s .55650352 1.0000000 1 s .23876229 1.0000000 1 s .85793955E-01 1.0000000 4 p 22.455802 -.50260621E-02 5.1030675 -.32826976E-01 1.4984096 -.13140941 .50989073 -.33125264 1 p .18191350 1.0000000 1 p .64827183E-01 1.0000000 * b TZP * -> b TZ -> b P * b P # additional d-GTO # Ref.: R. Ahlrichs 12.08.92 1 d .50 1.00 * b (7s3p)[4s2p] # b (7s3p) / [4s2p] {4111/21} # SCF energy is -24.5131088042 a.u. (virial theorem = 2.000000000) # H. Horn, Aug. 91 * 4 s 903.31892501 .54321811881E-02 135.86683163 .40494193736E-01 30.801119580 .18041918855 8.4696032380 .47503297432 1 s 2.5463395890 1.0000000000 1 s .35726372725 1.0000000000 1 s .11247588944 1.0000000000 2 p 2.5804559952 .10622208079 .51893514083 .45837331664 1 p .12342771195 1.0000000000 * b (9s5p)[5s3p] # b (9s5p) / [5s3p] {51111/311} # SCF energy is -24.5274755608 a.u. (virial theorem = 1.999999999) # H. Horn, Aug. 91 * 5 s 4896.2210 .66488114E-03 734.46998 .51311950E-02 167.15253 .26171429E-01 47.254688 .99706650E-01 15.253815 .27531549 1 s 5.3325783 1.0000000 1 s 1.9406529 1.0000000 1 s .33130524 1.0000000 1 s .10406010 1.0000000 3 p 12.054323 -.13435198E-01 2.6121298 -.81953127E-01 .74696758 -.28407661 1 p .23874895 1.0000000 1 p .77220027E-01 1.0000000 * b (11s7p)[6s4p] # b (11s7p) / [6s4p] {611111/4111} # SCF energy is -24.5286838372 a.u. (virial theorem = 2.000000003) # H. Horn, Aug. 91 * 6 s 13036.489521 .21289987051E-03 1953.9818502 .16509923945E-02 444.67798943 .85902824454E-02 125.83698610 .34985509589E-01 40.862834863 .11479424754 14.463014387 .29128669124 1 s 5.3553844892 1.0000000000 1 s 2.0214609873 1.0000000000 1 s .46953454009 1.0000000000 1 s .20087195042 1.0000000000 1 s .77647404391E-01 1.0000000000 4 p 40.006255611 .19678969872E-02 9.3434421395 .14013908798E-01 2.8365144955 .59104367598E-01 .99135307742 .18159701362 1 p .37590042396 1.0000000000 1 p .14577941242 1.0000000000 1 p .56112738442E-01 1.0000000000 * ############################################################################### # atomic SCF calculation of ---> B(2P) 7s3p (uncontracted) <--- # SCF energy is -24.5144602983 a.u. (virial theorem = 2.000000000) # derived from Huzinaga 7s3p E(2P)=-24.514437 # H. Horn, Aug. 91 ############################################################################### # exponents coefficients # 1s 2s # 859.10238442 .55506998021E-02 -.11185719783E-02 # 129.23607008 .41235234484E-01 -.85230348659E-02 # 29.299685850 .18174142263 -.38677934593E-01 # 8.0685844035 .46169992114 -.11910919177 # 2.4514806957 .44347251969 -.18442911941 # .33821152917 .30785408629E-01 .50913281824 # .10782548946 -.94795829721E-02 .60308318034 # eigenvalue -7.6922912 -.4934190 # occupation 2.0000000 2.0000000 # 2p # 2.5748110143 .10614070067 # .51778296208 .45743281408 # .12318105237 .63168484231 # eigenvalue -.3035013 # occupation 3 * .3333333 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> B(2P) 7s4p <--- # SCF energy is -24.5188150599 a.u. (virial theorem = 2.000000000) # A. Schaefer, Jan. 92 ############################################################################### # exponents coefficients # 1s 2s # 858.75691803 -.55531060081E-02 -.11186619579E-02 # 129.18424945 -.41252070152E-01 -.85245320625E-02 # 29.287878918 -.18180291938 -.38675625027E-01 # 8.0648835850 -.46178547916 -.11911799477 # 2.4500642142 -.44338233115 -.18424873569 # .33689616034 -.30734535473E-01 .51181954584 # .10739896126 .94852768032E-02 .60039322407 # eigenvalue -7.6906210 -.4937591 # occupation 2.0000000 2.0000000 # 2p # 5.9964789585 -.35506676301E-01 # 1.2393063113 -.19819287418 # .33612441049 -.50486072290 # .95376969510E-01 -.47965686153 # eigenvalue -.3079751 # occupation 3 * .3333333 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> B(2P) 8s4p (uncontracted) <--- # SCF energy is -24.5248685898 a.u. (virial theorem = 2.000000000) # derived from Huzinaga 8s4p E(2P)=-24.524815 # H. Horn, Aug. 91 ############################################################################### # exponents coefficients # 1s 2s # 2090.4851 .18411901E-02 .37439577E-03 # 313.96614 .14065894E-01 .28236600E-02 # 71.433527 .68567808E-01 .14454424E-01 # 20.080738 .22937238 .49457449E-01 # 6.3599773 .46417196 .13010896 # 2.1461619 .36258659 .15896379 # .33467717 .20770620E-01 -.52967482 # .10535561 -.57053925E-02 -.58787061 # eigenvalue -7.6940338 -.4938875 # occupation 2.0000000 2.0000000 # 2p # 5.9969925 .35519539E-01 # 1.2397930 .19818827 # .33627780 .50502800 # .95375383E-01 .47953446 # eigenvalue -.3081610 # occupation 3 * .3333333 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> B(2P) 9s5p (uncontracted) <--- # SCF energy is -24.5275456536 a.u. (virial theorem = 1.999999927) # derived from Huzinaga 9s5p E(2P)=-24.527147 # H. Horn, Aug. 91 ############################################################################### # exponents coefficients # 1s 2s # 4709.1154 .67018510E-03 .13418106E-03 # 706.54871 .51643108E-02 .10585205E-02 # 160.84954 .26311022E-01 .52769130E-02 # 45.510929 .99338015E-01 .21447865E-01 # 14.722398 .27017836 .59270051E-01 # 5.1818423 .45027549 .13858069 # 1.9067347 .29310059 .13280798 # .33301287 .14475298E-01 -.53927225 # .10433742 -.35307563E-02 -.58101465 # eigenvalue -7.6947834 -.4941538 # occupation 2.0000000 2.0000000 # 2p # 12.053826 .13112840E-01 # 2.6124028 .79976549E-01 # .74702057 .27725975 # .23876527 .50298092 # .77226626E-01 .35474080 # eigenvalue -.3092122 # occupation 3 * .3333333 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> B(2P) 10s6p (uncontracted) <--- # SCF energy is -24.5283259224 a.u. (virial theorem = 2.000000000) # derived from Huzinaga 10s6p E(2P)=-24.528287 # H. Horn, Aug. 91 ############################################################################### # exponents coefficients # 1s 2s # 5457.0014 .55751957E-03 .11265536E-03 # 818.50930 .43056712E-02 .87154283E-03 # 186.27963 .22025273E-01 .44978116E-02 # 52.674841 .84723128E-01 .17752089E-01 # 17.027436 .23925632 .53775866E-01 # 5.9773105 .43590715 .11952445 # 2.1978286 .34086634 .16537321 # .57714519 .36166380E-01 -.12742862 # .23838667 -.97232570E-02 -.59540967 # .85456544E-01 .24164465E-02 -.40465443 # eigenvalue -7.6948912 -.4945959 # occupation 2.0000000 2.0000000 # 2p # 22.455011 -.50252412E-02 # 5.1025158 -.32831333E-01 # 1.4981892 -.13139182 # .50989477 -.33116885 # .18191218 -.47263878 # .64821411E-01 -.25935573 # eigenvalue -.3097098 # occupation 3 * .3333333 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> B(2P) 11s7p (uncontracted) <--- # SCF energy is -24.5288118615 a.u. (virial theorem = 2.000000001) # derived from Huzinaga 11s7p E(2P)=-24.528740 # recommended contraction (Huzinaga) 11s/6s (611111) 7p/4p (4111) # H. Horn, Aug. 91 ############################################################################### # exponents coefficients # 1s 2s # 11523.032 .21941382E-03 -.44390070E-04 # 1727.2913 .17010593E-02 -.34292648E-03 # 393.11374 .88318297E-02 -.17994602E-02 # 111.28618 .35729405E-01 -.73072421E-02 # 36.212094 .11458033 -.24566305E-01 # 12.924454 .27554625 -.63220217E-01 # 4.8996865 .42644826 -.12835651 # 1.9140056 .27604688 -.14302387 # .48821103 .22165375E-01 .22881233 # .20054186 -.65908176E-02 .58694170 # .76942828E-01 .17928802E-02 .31951209 # eigenvalue -7.6951880 -.4946682 # occupation 2.0000000 2.0000000 # 2p # 40.005597 .19649061E-02 # 9.3423752 .13993391E-01 # 2.8364396 .59019914E-01 # .99112394 .18136137 # .37587210 .36141932 # .14578168 .42707811 # .56105584E-01 .18943609 # eigenvalue -.3098099 # occupation 3 * .3333333 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> B(2P) 13s9p (uncontracted) <--- # SCF energy is -24.5290208663 a.u. (virial theorem = 1.999999998) # H. Horn, Dec. 91 ############################################################################### # exponents coefficients # 1s 2s # 46536.755865 .38388681014E-04 .77676125911E-05 # 6971.0340786 .29836770197E-03 .60065255999E-04 # 1586.4799581 .15645478806E-02 .31772864924E-03 # 449.32618898 .65476770742E-02 .13202953487E-02 # 146.56697680 .23139008388E-01 .47713063057E-02 # 52.885629018 .69615799357E-01 .14448148945E-01 # 20.558753337 .17119636876 .38301786460E-01 # 8.4347131310 .31913191837 .77956010880E-01 # 3.6075090626 .37444452662 .13398517877 # 1.5673017779 .18115198451 .10275096605 # .45937866902 .10918325942E-01 -.28128032615 # .18377155100 -.23257600952E-02 -.58462319633 # .72349774644E-01 .69526639330E-03 -.27503533068 # eigenvalue -7.6953098 -.4946914 # occupation 2.0000000 2.0000000 # 2p # 116.44459413 .32144142504E-03 # 27.604373954 .26292078740E-02 # 8.8317567389 .12524520410E-01 # 3.2223125969 .43307621220E-01 # 1.2823785782 .12208082110 # .54401841465 .25574198334 # .23624966477 .37114440134 # .10343022916 .32600019730 # .44630533573E-01 .10173923739 # eigenvalue -.3098429 # occupation 3 * .3333333 ############################################################################### * #============================== EHT start vectors ============================# $ehtdef definitions= 1 2P(DZ) basis=b DZ $ehtao * 2P(DZ) ehtdata (4d20.14) # SCF energy is -24.5228300102 a.u. # 1 s eigenvalue=-.76952756579207D+01 nsaos=4 -.65685825489798D+00-.41134999587394D+00-.30333317107156D-01 .87440918008207D-02 2 s eigenvalue=-.49299239944252D+00 nsaos=4 .15222441484172D+00 .19389759249295D+00-.48176017878617D+00-.63820599146831D+00 1 p eigenvalue=-.30829354156253D+00 nsaos=2 .65455349877146D+00-.47989296670297D+00 $end