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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: 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
|
