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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: al,v 1.4 1992/08/27 16:30:53 ansgar Exp $
# $Log: al,v $
# Revision 1.4 1992/08/27 16:30:53 ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.3 1992/08/14 11:25:23 chris
# comments to additional d-GTO
#
# Revision 1.2 1992/08/12 14:12:32 chris
# Polarisationsfunktionen SVP, DZP, TZP
#
# Revision 1.1 1992/04/28 11:00:24 cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
# BASIS SET LIBRARY FOR ALUMINIUM
# (fully optimized)
#
###############################################################################
# HF limit : E(2P) = -241.87671 a.u. (C. Froese Fischer, 1977)
###############################################################################
# Roothaan parameters for Al(2P) in symmetry I:
# a = 0 b = 0
###############################################################################
#
*
al SV
# al (10s7p) / [4s3p] {5311/511}
# SCF energy is -241.78686952827 a.u. (virial theorem = 2.000000000)
# A. Schaefer, Jan. 92
*
5 s
5887.5727030 .13483347987E-02
885.61225996 .10071576809E-01
201.13604899 .45132454056E-01
56.284974674 .11461268043
17.229551243 .10159608943
3 s
29.340249922 .69347454208E-01
3.0439630420 -.42528117679
1.1285539518 -.41449832210
1 s
.14234175160 1.0000000000
1 s
.54400192313E-01 1.0000000000
5 p
145.11918809 .63963373134E-02
33.717894833 .44189359965E-01
10.369863083 .15581575993
3.5135616036 .28635286951
1.1980050273 .22921423248
1 p
.26583005913 1.0000000000
1 p
.71003361994E-01 1.0000000000
*
al SVP
*
-> al SV
-> al P
*
al DZ
# al (11s7p) / [6s4p] {521111/4111}
# SCF energy is -241.8551662242 a.u. (virial theorem = 2.000000000)
# H. Horn, Aug. 91
*
5 s
32386.381 .62662888E-03
4858.4056 .48375973E-02
1105.9177 .24705750E-01
313.39239 .94267148E-01
102.65495 .25654901
2 s
37.409873 .45465579
14.457878 .29587144
1 s
3.2405266 1.0000000
1 s
1.1620812 1.0000000
1 s
.17691170 1.0000000
1 s
.65413993E-01 1.0000000
4 p
145.67578 .10572490E-01
33.847508 .73099549E-01
10.413547 .25799051
3.5311030 .47538177
1 p
1.2051750 1.0000000
1 p
.27188850 1.0000000
1 p
.71464661E-01 1.0000000
*
al DZP
*
-> al DZ
-> al P
*
al TZ
# al (12s9p) / [7s5p] {5121111/51111}
# SCF energy is -241.8718992955 a.u. (virial theorem = 2.000000000)
# H. Horn, Sep. 91
*
5 s
68090.411677 .28412905423E-03
10207.540822 .22020699743E-02
2322.8045854 .11433443851E-01
656.88653838 .46284585620E-01
212.96694104 .14910565793
1 s
75.724716585 1.0000000000
2 s
29.076320024 .41663518108
11.859623934 .18978371361
1 s
3.3162153181 1.0000000000
1 s
1.1754788791 1.0000000000
1 s
.17520528550 1.0000000000
1 s
.64758746484E-01 1.0000000000
5 p
442.79182587 .16391118430E-02
104.75988837 .13143515460E-01
33.375979447 .61497708063E-01
12.305387957 .18825908851
4.8642475706 .36062611202
1 p
1.9604027100 1.0000000000
1 p
.78436733817 1.0000000000
1 p
.19014165079 1.0000000000
1 p
.55874372985E-01 1.0000000000
*
al TZP
*
-> al TZ
-> al P
*
al P
# additional d-GTO
# Ref.: R. Ahlrichs 13.08.92, old library.
*
1 d
.30 1.00
*
al (13s10p)[8s6p]
# al (13s10p) / [8s6p] {61111111/511111}
# SCF energy is -241.8738538095 a.u. (virial theorem = 2.000000001)
# H. Horn, Oct. 91
*
6 s
151157.37675 .16225959769E-03
22649.295827 .12599493311E-02
5154.1635407 .65912929509E-02
1458.3651681 .27366165581E-01
473.38571142 .95116520086E-01
167.83821054 .27481683510
1 s
62.820145311 1.0000000000
1 s
24.654474589 1.0000000000
1 s
10.047749744 1.0000000000
1 s
3.2268619597 1.0000000000
1 s
1.1549940477 1.0000000000
1 s
.17552698330 1.0000000000
1 s
.64618918082E-01 1.0000000000
5 p
597.35665437 .10121469207E-02
141.51379085 .83376118128E-02
45.364822894 .40749703968E-01
16.860527410 .13591333669
6.8014231070 .29878585381
1 p
2.8182210785 1.0000000000
1 p
1.1700175823 1.0000000000
1 p
.44806455014 1.0000000000
1 p
.14646926331 1.0000000000
1 p
.47690789781E-01 1.0000000000
*
###############################################################################
# atomic SCF calculation of ---> Al(2P) 10s7p <---
# SCF energy is -241.8466972328 a.u. (virial theorem = 2.000000000)
# A. Schaefer, Jan. 92
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 15962.727738 -.16430304815E-02 -.43021146800E-03 -.99491445883E-04
# 2396.8484610 -.12596499490E-01 -.32622914949E-02 -.75215459913E-03
# 545.48600573 -.62186842860E-01 -.16914955055E-01 -.39271370249E-02
# 153.98070995 -.21560612121 -.60832195204E-01 -.14096855419E-01
# 49.577685910 -.45379589404 -.16812361035 -.40045857230E-01
# 17.139263753 -.37887318399 -.19328456960 -.46952016799E-01
# 3.5718770672 -.35895078993E-01 .47989698802 .13603634561
# 1.2537513512 .90363339018E-02 .63654125639 .32857333119
# .17737494353 -.26342010605E-02 .37973718083E-01 -.58341055505
# .67248202904E-01 .12803125697E-02 -.13482807593E-01 -.55050244035
# eigenvalue -58.4901961 -4.9041300 -.3907530
# occupation 2.0000000 2.0000000 2.0000000
# 2p 3p
# 145.22700110 -.10590825363E-01 .19331135850E-02
# 33.736379192 -.73208167197E-01 .13644339777E-01
# 10.375914485 -.25799513195 .48725759229E-01
# 3.5178699279 -.47410775392 .94429509138E-01
# 1.2001983997 -.38004084345 .73930189989E-01
# .26740610198 -.39085696798E-01 -.35919551945
# .70914851072E-01 .61003069072E-02 -.75744671373
# eigenvalue -3.2113367 -.2083828
# occupation 3 * 2.0000000 3 * .3333333
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> Al(2P) 11s7p (uncontracted) <---
# SCF energy is -241.8574734881 a.u. (virial theorem = 2.000000000)
# derived from Huzinaga 11s7p E(2P) = -241.85555
# H. Horn, Aug. 91
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 35013.580 -.61815724E-03 -.15971922E-03 -.36818356E-04
# 5252.2999 -.47682404E-02 -.12556443E-02 -.29032146E-03
# 1195.6237 -.24427689E-01 -.63473198E-02 -.14626584E-02
# 338.50722 -.93751734E-01 -.26083171E-01 -.60607086E-02
# 110.13222 -.26335835 -.76826771E-01 -.17838974E-01
# 39.435366 -.44610939 -.18111323 -.43397093E-01
# 14.885751 -.29998199 -.15363178 -.37445079E-01
# 3.4813725 -.24236700E-01 .50691214 .14552804
# 1.2201726 .49464071E-02 .61470590 .32207885
# .17576872 -.14454688E-02 .33647946E-01 -.60244299
# .65874962E-01 .69210292E-03 -.11606556E-01 -.53441628
# eigenvalue -58.4953645 -4.9049769 -.3908292
# occupation 2.0000000 2.0000000 2.0000000
# 2p 3p
# 145.18677 .10595754E-01 .19340745E-02
# 33.728964 .73225981E-01 .13649075E-01
# 10.374524 .25803108 .48732849E-01
# 3.5171032 .47421280 .94471570E-01
# 1.1997689 .37993993 .73848016E-01
# .26712423 .39016123E-01 -.35980392
# .70858367E-01 -.60997385E-02 -.75689828
# eigenvalue -3.2117440 -.2084392
# occupation 3 *2.0000000 3 * .3333333
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> Al(2P) 12s9p (uncontracted) <---
# SCF energy is -241.8723904468 a.u. (virial theorem = 2.000000000)
# derived from Huzinaga 12s9p E(2P)=-241.87120
# H. Horn, Aug. 91
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 64655.063 .28742035E-03 -.75065389E-04 .17342536E-04
# 9693.2821 .22284623E-02 -.57605931E-03 .13293142E-03
# 2206.3441 .11535899E-01 -.30517660E-02 .70586562E-03
# 624.82427 .46421711E-01 -.12226802E-01 .28248220E-02
# 203.70582 .14584379 -.41824796E-01 .97351251E-02
# 73.367919 .33024276 -.10332583 .24183443E-01
# 28.581467 .41681415 -.19652908 .47559978E-01
# 11.761203 .18931791 -.83235262E-01 .20440947E-01
# 3.3007466 .11484840E-01 .54123374 -.15893051
# 1.1726933 -.12447213E-02 .57878643 -.31178269
# .17516272 .41528248E-03 .28747026E-01 .62105700
# .64711650E-01 -.19432442E-03 -.95138833E-02 .52011259
# eigenvalue -58.4991509 -4.9089102 -.3926792
# occupation 2.0000000 2.0000000 2.0000000
# 2p 3p
# 441.90274 -.16435311E-02 -.28905598E-03
# 104.55154 -.13170890E-01 -.24414441E-02
# 33.315331 -.61590804E-01 -.10927159E-01
# 12.287168 -.18821023 -.36497214E-01
# 4.8599473 -.36021108 -.64028125E-01
# 1.9599439 -.40771671 -.97101441E-01
# .78443478 -.18869456 .14601522E-01
# .18905273 -.99053561E-02 .50231737
# .55678947E-01 .11873820E-02 .59904961
# eigenvalue -3.2169717 -.2093598
# occupation 3 *2.0000000 3 * .3333333
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> Al(2P) 13s10p (uncontracted) <---
# SCF energy is -241.8748933170 a.u. (virial theorem = 2.000000000)
# H. Horn, Oct. 91
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 101673.18332 .16339897126E-03 -.42478240357E-04 -.98117099543E-05
# 15238.029767 .12677203854E-02 -.32991559242E-03 -.76022776233E-04
# 3467.9211801 .66084787327E-02 -.17259718260E-02 -.39926081249E-03
# 981.80292921 .27079191023E-01 -.71610216753E-02 -.16500705909E-02
# 319.84340642 .90171696551E-01 -.24678732304E-01 -.57373502381E-02
# 114.90335892 .23341519952 -.69703171059E-01 -.16176805259E-01
# 44.230872198 .40627868666 -.15047475702 -.35950290006E-01
# 17.720004261 .33345392338 -.19010826692 -.46074237150E-01
# 6.3760976588 .57724287573E-01 .90194433410E-01 .22162018344E-01
# 2.6253917664 -.49020806126E-02 .58874311402 .19088378993
# 1.0278858240 .22025636000E-02 .45120366859 .26924108340
# .17939829216 -.43997288295E-03 .18012476276E-01 -.62520210909
# .64766696769E-01 .18714359640E-03 -.51088166820E-02 -.52722221429
# eigenvalue -58.5001006 -4.9101105 -.3930443
# occupation 2.0000000 2.0000000 2.0000000
# 2p 3p
# 604.89497315 .95925847062E-03 -.17446772381E-03
# 143.30683642 .79099800726E-02 -.14133312240E-02
# 45.953313082 .38713148445E-01 -.71278796395E-02
# 17.089966156 .12941612684 -.23640392539E-01
# 6.9024552229 .28594219523 -.55228067322E-01
# 2.8650924237 .40277986026 -.75124597977E-01
# 1.1941656759 .30332256926 -.76052465453E-01
# .46628786709 .61000718146E-01 .11426942952
# .14880156214 -.58253502548E-03 .54627287838
# .48113149291E-01 .77707982765E-03 .49043029779
# eigenvalue -3.2177671 -.2097135
# occupation 3 * 2.0000000 3 * .3333333
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> Al(2P) 15s12p <---
# SCF energy is -241.8763584439 a.u. (virial theorem = 2.000000000)
# H. Horn, Dec. 91
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 390911.62280 .30390020231E-04 -.79060711478E-05 .18278523602E-05
# 58552.131470 .23623499579E-03 -.61340208049E-04 .14117033835E-04
# 13325.231083 .12398092467E-02 -.32324976747E-03 .74894964977E-04
# 3773.9107696 .52022904942E-02 -.13550810777E-02 .31128031331E-03
# 1230.9252794 .18542121223E-01 -.49002112490E-02 .11390931957E-02
# 444.18207327 .57057843844E-01 -.15339062172E-01 .35223679193E-02
# 172.98075234 .14723202816 -.42236674532E-01 .99133545548E-02
# 71.404651440 .29491856391 -.94825510548E-01 .21956403319E-01
# 30.815061920 .38158731904 -.16606676950 .40679986847E-01
# 13.549854113 .22240801476 -.13466864122 .31805031437E-01
# 4.9931204147 .26070340466E-01 .21825804885 -.54988672463E-01
# 2.1702954031 -.24144424153E-02 .58015681921 -.20976495503
# .92151393471 .12267113954E-02 .35112830041 -.22751728573
# .18192946185 -.21719627061E-03 .12313080547E-01 .62609695239
# .65013418045E-01 .84551231572E-04 -.30721530412E-02 .53294380332
# eigenvalue -58.5008493 -4.9105424 -.3932646
# occupation 2.0000000 2.0000000 2.0000000
# 2p 3p
# 1487.9288001 .20212806816E-03 -.36031137819E-04
# 352.61610178 .17538339255E-02 -.31839281191E-03
# 114.27847825 .94578586690E-02 -.16927341860E-02
# 43.263402008 .36921543721E-01 -.67809032077E-02
# 18.006948808 .10906663749 -.19938203446E-01
# 7.9577668647 .23289734653 -.44574514960E-01
# 3.6041351087 .34660179449 -.64601619077E-01
# 1.6432322430 .33423976518 -.75726558872E-01
# .73789494707 .14747940247 .58526688680E-03
# .25685663476 .12017164903E-01 .28984055535
# .97317359939E-01 -.85015310447E-03 .54246291279
# .36874004690E-01 .42840418082E-03 .30019432411
# eigenvalue -3.2181811 -.2098433
# occupation 3 * 2.0000000 3 * .3333333
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> Al(2P) 17s12p <---
# SCF energy is -241.8765749581 a.u. (virial theorem = 2.000000000)
# H. Horn, Dec. 91
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 751948.66617 -.13421335886E-04 -.34861030918E-05 -.80449181918E-06
# 112609.70362 -.10433210786E-03 -.27152404583E-04 -.62737557050E-05
# 25627.149074 -.54841772080E-03 -.14242171332E-03 -.32850159669E-04
# 7258.4850589 -.23089081391E-02 -.60271302996E-03 -.13936357517E-03
# 2367.8070891 -.83309974593E-02 -.21755097919E-02 -.50171910857E-03
# 854.69700402 -.26417963653E-01 -.70237874249E-02 -.16273356468E-02
# 333.23606342 -.73443646426E-01 -.19984307830E-01 -.46196094317E-02
# 138.00747280 -.17184039139 -.50435693854E-01 -.11785181156E-01
# 59.942936426 -.31041980030 -.10397135026 -.24383480989E-01
# 27.034059564 -.35669190596 -.16579987803 -.40318015209E-01
# 12.371177168 -.18353052527 -.11063027503 -.27109480533E-01
# 4.8203648917 -.19994354509E-01 .23725771194 .64020413529E-01
# 2.1238126281 .12757971834E-02 .56905610679 .19843148131
# .92541258975 -.98151847069E-03 .33991445672 .24071371160
# .24054287928 .30149909757E-03 .19125987839E-01 -.30885690314
# .11270021756 -.20667468284E-03 -.69397690791E-02 -.60426667821
# .48330790650E-01 .61466455226E-04 .17032812372E-02 -.25856176907
# eigenvalue -58.5009508 -4.9106092 -.3933812
# occupation 2.0000000 2.0000000 2.0000000
# 2p 3p
# 1489.4419001 .20177122443E-03 .35966626308E-04
# 352.97369306 .17508109203E-02 .31786263310E-03
# 114.39458007 .94424704664E-02 .16899301392E-02
# 43.307241650 .36868004006E-01 .67714105131E-02
# 18.025264241 .10892874007 .19911792408E-01
# 7.9666336762 .23265901004 .44531686913E-01
# 3.6086279509 .34643587076 .64563348777E-01
# 1.6454203026 .33440809866 .75738384802E-01
# .73890093874 .14784900896 -.27732144350E-03
# .25768837110 .12092938258E-01 -.28816943544
# .97646087752E-01 -.84799939820E-03 -.54331500021
# .36867939417E-01 .43037669588E-03 -.30134537079
# eigenvalue -3.2182410 -.2099332
# occupation 3 * 2.0000000 3 * .3333333
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef definitions= 1
2P(DZ) basis=al DZ
$ehtao
*
2P(DZ) ehtdata (4d20.14)
# SCF energy is -241.8551662242 a.u.
#
1 s eigenvalue=-.58495401811422D+02 nsaos=6
.38016505031850D+00 .69703795767234D+00 .21795142069091D-01-.48832817019759D-02
.14148065825447D-02-.66024800747934D-03
2 s eigenvalue=-.49046768015444D+01 nsaos=6
.10656211426978D+00 .30808181005444D+00-.54542717105406D+00-.56916013582849D+00
-.28123833037716D-01 .91686877448781D-02
3 s eigenvalue=-.39076393803014D+00 nsaos=6
.24695764501601D-01 .74277706349770D-01-.16029267866501D+00-.30936738312760D+00
.60969931822756D+00 .53221649270227D+00
1 p eigenvalue=-.32123937341546D+01 nsaos=4
.71614577874866D+00 .38103609895962D+00 .39760506380400D-01-.60192978377655D-02
2 p eigenvalue=-.20837766140399D+00 nsaos=4
.13804972210862D+00 .78184661022271D-01-.35502513049472D+00-.76287504871618D+00
$end
|
