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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: si,v 1.4 1992/08/27 16:30:53 ansgar Exp $
# $Log: si,v $
# Revision 1.4 1992/08/27 16:30:53 ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.3 1992/08/14 11:25:58 chris
# comments to additional d-GTO
#
# Revision 1.2 1992/08/12 14:14:49 chris
# Polarisationsfunktionen SVP, DZP, TZP
#
# Revision 1.1 1992/04/28 11:07:01 cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
# BASIS SET LIBRARY FOR SILICON
# (fully optimized)
#
###############################################################################
# HF limit : E(3P) = -288.85436 a.u. (C. Froese Fischer, 1977)
###############################################################################
# Roothaan parameters for Si(3P) in symmetry I:
# a = 3/4 b = 3/2
###############################################################################
#
*
si SV
# si (10s7p) / [4s3p] {5311/511}
# SCF energy is -288.74978456230 a.u. (virial theorem = 2.000000004)
# A. Schaefer, Jan. 92
*
5 s
6903.7118686 .13373962995E-02
1038.4346419 .99966546241E-02
235.87581480 .44910165101E-01
66.069385169 .11463638540
20.247945761 .10280063858
3 s
34.353481730 .70837285010E-01
3.6370788192 -.43028836252
1.4002048599 -.41382774969
1 s
.20484414805 1.0000000000
1 s
.77994095468E-01 1.0000000000
5 p
179.83907373 .61916656462E-02
41.907258846 .43399431982E-01
12.955294367 .15632019351
4.4383267393 .29419996982
1.5462247904 .23536823814
1 p
.35607612302 1.0000000000
1 p
.10008513762 1.0000000000
*
si SVP
*
-> si SV
-> si P
*
si DZ
# si (11s7p) / [6s4p] {521111/4111}
# SCF energy is -288.8288401073 a.u. (virial theorem = 2.000000001)
# H. Horn, Aug. 91
*
5 s
37778.321 .61382184E-03
5667.2439 .47390801E-02
1290.0636 .24209100E-01
365.66405 .92422866E-01
119.94065 .25154881
2 s
43.863083 .45306131
17.032537 .29955749
1 s
3.8907716 1.0000000
1 s
1.4469558 1.0000000
1 s
.25532059 1.0000000
1 s
.93327812E-01 1.0000000
4 p
178.34977 .10250161E-01
41.549427 .71747308E-01
12.842944 .25746447
4.3972841 .48214275
1 p
1.5311894 1.0000000
1 p
.34443516 1.0000000
1 p
.97809520E-01 1.0000000
*
si DZP
*
-> si DZ
-> si P
*
si TZ
# si (12s9p) / [7s5p] {5121111/51111}
# SCF energy is -288.8485540288 a.u. (virial theorem = 1.999999968)
# H. Horn, Sep. 91
*
5 s
79079.434 .26431386E-03
11855.010 .20485143E-02
2697.7051 .10637241E-01
762.87227 .43082477E-01
247.28455 .13898279
1 s
87.931240 1.0000000
2 s
33.823284 .44071543
13.868108 .20091165
1 s
3.9920017 1.0000000
1 s
1.4659925 1.0000000
1 s
.25271086 1.0000000
1 s
.92491673E-01 1.0000000
5 p
483.02352 .19161547E-02
114.25081 .15309765E-01
36.387786 .71094358E-01
13.411704 .21243244
5.2884033 .38976302
1 p
2.1374219 1.0000000
1 p
.86468463 1.0000000
1 p
.25489855 1.0000000
1 p
.79397031E-01 1.0000000
*
si TZP
*
-> si TZ
-> si P
*
si P
# additional d-GTO
# Ref.: R. Ahlrichs 13.08.92, old library.
*
1 d
.35 1.00
*
si (13s10p)[8s6p]
# si (13s10p) / [8s6p] {61111111/511111}
# SCF energy is -288.8512114589 a.u. (virial theorem = 2.000000000)
# H. Horn, Oct. 91
*
6 s
192992.18305 -.15506375973E-03
28916.444072 -.12042531691E-02
6580.3497001 -.63036070226E-02
1862.0084303 -.26222056149E-01
604.57614027 -.91637733350E-01
214.61230336 -.26832554689
1 s
80.628511813 1.0000000000
1 s
31.912120652 1.0000000000
1 s
13.231218255 1.0000000000
1 s
4.0288679762 1.0000000000
1 s
1.4738463640 1.0000000000
1 s
.25169292226 1.0000000000
1 s
.92313212504E-01 1.0000000000
5 p
687.44455190 .11004139622E-02
162.86081984 .90763891321E-02
52.234444259 .44448301425E-01
19.436880858 .14786903500
7.8437481515 .32204193325
1 p
3.2535698641 1.0000000000
1 p
1.3503974366 1.0000000000
1 p
.46326781444 1.0000000000
1 p
.17473750971 1.0000000000
1 p
.62756475126E-01 1.0000000000
*
###############################################################################
# atomic SCF calculation of ---> Si(3P) 10s7p <---
# SCF energy is -288.8199637423 a.u. (virial theorem = 2.000000000)
# A. Schaefer, Jan. 92
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 18831.897731 -.16114499550E-02 .43184117413E-03 .11069206974E-03
# 2827.5677480 -.12357844165E-01 .32802999237E-02 .84000836934E-03
# 643.49534447 -.61095809835E-01 .16993766394E-01 .43694856885E-02
# 181.66187055 -.21265345143 .61553205339E-01 .15873222084E-01
# 58.516952540 -.45138692673 .17052356879 .44973179436E-01
# 20.252641880 -.38332015462 .20127752307 .55025196310E-01
# 4.3451342942 -.38614873832E-01 -.46607627715 -.15196166741
# 1.5767224197 .10071817237E-01 -.64735983816 -.36568212093
# .25456279445 -.29837579071E-02 -.42644596209E-01 .58977968389
# .95502744874E-01 .13885265689E-02 .13489013269E-01 .56369825724
# eigenvalue -68.8010039 -6.1502035 -.5369039
# occupation 2.0000000 2.0000000 2.0000000
# 2p 3p
# 177.04836959 -.10279307772E-01 -.21826984043E-02
# 41.235814592 -.71831218755E-01 -.15933969031E-01
# 12.741899125 -.25694609853 -.56316395110E-01
# 4.3622470984 -.47769311533 -.11709365694
# 1.5193588516 -.37498757470 -.68677511939E-01
# .33463781649 -.35883694660E-01 .45595051245
# .96183348022E-01 .62423372164E-02 .66310989588
# eigenvalue -4.2491488 -.2945835
# occupation 3 * 2.0000000 3 * .6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> Si(3P) 11s7p (uncontracted) <---
# SCF energy is -288.8322102120 a.u. (virial theorem = 2.000000001)
# derived from Huzinaga 11s7p E(3P)=-288.83004
# H. Horn, Aug. 91
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 41566.078 .60152108E-03 .15923055E-03 .40756546E-04
# 6235.0326 .46410041E-02 .12504227E-02 .32029306E-03
# 1419.2837 .23794131E-01 .63375432E-02 .16235127E-02
# 401.79995 .91579807E-01 .26037740E-01 .66959972E-02
# 130.71583 .25899715 .77484822E-01 .20053716E-01
# 46.794828 .44488546 .18347476 .48609739E-01
# 17.657011 .30658343 .16258627 .44927651E-01
# 4.2341825 .26361330E-01 -.49537492 -.16381948
# 1.5330111 -.56408232E-02 -.62435534 -.35769835
# .25249392 .16615755E-02 -.37837305E-01 .60812337
# .93723594E-01 -.76234689E-03 .11550244E-01 .54872689
# eigenvalue -68.8068375 -6.1511168 -.5369853
# occupation 2.0000000 2.0000000 2.0000000
# 2p 3p
# 177.02532 -.10281588E-01 -.21833263E-02
# 41.232749 -.71834612E-01 -.15935789E-01
# 12.741923 -.25694792 -.56320414E-01
# 4.3619858 -.47776278 -.11712096
# 1.5191116 -.37493761 -.68641406E-01
# .33451561 -.35848906E-01 .45630140
# .96139511E-01 .62381548E-02 .66279623
# eigenvalue -4.2495446 -.2946469
# occupation 3 *2.0000000 3 * .6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> Si(3P) 12s9p (uncontracted) <---
# SCF energy is -288.8491960428 a.u. (virial theorem = 2.000000000)
# derived from 12s9p, hondo 7 basis set library
# H. Horn, Aug. 91
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 79939.576 .26584253E-03 .71088451E-04 .18201730E-04
# 11984.200 .20617241E-02 .54570869E-03 .13986609E-03
# 2727.7952 .10682783E-01 .28923533E-02 .74068430E-03
# 772.53577 .43132990E-01 .11619435E-01 .29852521E-02
# 251.92750 .13675717 .39994921E-01 .10293942E-01
# 90.801556 .31644183 .10046147 .26222472E-01
# 35.388284 .41985541 .19674909 .52466981E-01
# 14.518530 .21080687 .10297132 .29270461E-01
# 4.0555188 .14454579E-01 -.52700168 -.17796960
# 1.4824472 -.20108781E-02 -.59358027 -.34705829
# .25154817 .61669358E-03 -.33317193E-01 .62408693
# .92375954E-01 -.27962238E-03 .97689867E-02 .53665384
# eigenvalue -68.8104214 -6.1545714 -.5388608
# occupation 2.0000000 2.0000000 2.0000000
# 2p 3p
# 481.38210 -.19227672E-02 -.40551835E-03
# 113.86372 -.15346899E-01 -.33577666E-02
# 36.269748 -.71211644E-01 -.15235752E-01
# 13.373535 -.21211152 -.48724811E-01
# 5.2769571 -.38863370 -.84993114E-01
# 2.1345975 -.39396569 -.11231293
# .86463641 -.13487719 .59772606E-01
# .25412260 -.43143525E-02 .55027233
# .79239044E-01 -.25992059E-03 .52637662
# eigenvalue -4.2544811 -.2962193
# occupation 3 *2.0000000 3 * .6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> Si(3P) 13s10p (uncontracted) <---
# SCF energy is -288.8522642136 a.u. (virial theorem = 2.000000000)
# H. Horn, Oct. 91
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 124253.60194 -.15334557323E-03 -.40799988031E-04 .10461385935E-04
# 18621.640853 -.11897812278E-02 -.31726755746E-03 .81055916298E-04
# 4237.9789540 -.62060515327E-02 -.16576728455E-02 .42591675037E-03
# 1199.8488742 -.25470180239E-01 -.69016031870E-02 .17621897544E-02
# 390.92857543 -.85253008557E-01 -.23803645304E-01 .61519303337E-02
# 140.52203224 -.22321315177 -.68089218705E-01 .17500158611E-01
# 54.177123192 -.39852547256 -.14842924000 .39526281461E-01
# 21.816639111 -.34546514811 -.19875475002 .53224541326E-01
# 8.2639814795 -.69157936736E-01 .56123577574E-01 -.13298290394E-01
# 3.3452668669 .35360960287E-02 .58358792093 -.21578898462
# 1.3227222931 -.20018678911E-02 .48057866467 -.30276214427
# .25520769949 .42207075388E-03 .22505194550E-01 .63465521898
# .91884820885E-01 -.16778399090E-03 -.56227914813E-02 .53662936405
# eigenvalue -68.8115368 -6.1560000 -.5394823
# occupation 2.0000000 2.0000000 2.0000000
# 2p 3p
# 686.32595468 .10469204739E-02 -.22328799722E-03
# 162.59483048 .86324226071E-02 -.18594864086E-02
# 52.148311212 .42263331924E-01 -.91247332114E-02
# 19.408230741 .14036801290 -.31223683511E-01
# 7.8360758923 .30530842216 -.68745680107E-01
# 3.2521278558 .41499634593 -.10016446737
# 1.3518548608 .27495155734 -.59233914586E-01
# .46903206878 .37345927136E-01 .22892340167
# .17595325297 -.34620373790E-02 .56164201287
# .62996782786E-01 .13338709386E-02 .35926651113
# eigenvalue -4.2555393 -.2968534
# occupation 3 * 2.0000000 3 * .6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> Si(3P) 15s12p <---
# SCF energy is -288.8539191577 a.u. (virial theorem = 2.000000000)
# H. Horn, Oct. 91
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 457646.72830 .30089847252E-04 -.80150807523E-05 -.20569560749E-05
# 68547.741767 .23390575839E-03 -.62193766945E-04 -.15871979327E-04
# 15600.029060 .12275993843E-02 -.32770206796E-03 -.84321016223E-04
# 4418.1985722 .51516011270E-02 -.13741890083E-02 -.34987659444E-03
# 1441.0974848 .18365987345E-01 -.49694114497E-02 -.12836835403E-02
# 520.05534417 .56559194116E-01 -.15574385030E-01 -.39622535531E-02
# 202.57427107 .14617289843 -.42947908058E-01 -.11216623637E-01
# 83.675573696 .29352964794 -.96781450026E-01 -.24825213122E-01
# 36.159765066 .38121305371 -.16982110323 -.46522034814E-01
# 15.940674610 .22469117154 -.13878503274 -.36141392428E-01
# 5.9175528299 .27320843452E-01 .22007430901 .60497917456E-01
# 2.6251161612 -.28374712380E-02 .58112533402 .24801010118
# 1.1485428954 .13581397848E-02 .34768978430 .23673329416
# .25688300480 -.26664694958E-03 .14036076374E-01 -.64444418755
# .91470687927E-01 .93063784800E-04 -.28694465668E-02 -.53468907380
# eigenvalue -68.8122456 -6.1563777 -.5396363
# occupation 2.0000000 2.0000000 2.0000000
# 2p 3p
# 1775.4637147 .20211958447E-03 .42911308490E-04
# 420.73841187 .17565536424E-02 .37856091067E-03
# 136.39078264 .95147880868E-02 .20296368110E-02
# 51.688850321 .37364206934E-01 .81570322011E-02
# 21.553982620 .11095802480 .24271885578E-01
# 9.5526930168 .23774324891 .54339081031E-01
# 4.3511289127 .35308182445 .79764928559E-01
# 2.0085914577 .32876037641 .88862658007E-01
# .92200555058 .13283247601 -.18160752849E-01
# .34965464699 .10394025899E-01 -.33626001722
# .13782307603 -.17196539285E-03 -.53172187765
# .53423784518E-01 .26919827774E-03 -.25375889644
# eigenvalue -4.2559008 -.2969705
# occupation 3 * 2.0000000 3 * .6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> Si(3P) 17s12p <---
# SCF energy is -288.8542065938 a.u. (virial theorem = 2.000000000)
# H. Horn, Dec. 91
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 915207.52839 -.12658787192E-04 -.33671740179E-05 -.86201543825E-06
# 137056.48157 -.98408387461E-04 -.26218949800E-04 -.67222326896E-05
# 31190.196213 -.51731398244E-03 -.13759383036E-03 -.35202984009E-04
# 8833.9740561 -.21785441933E-02 -.58205974072E-03 -.14936184745E-03
# 2881.6791696 -.78656853716E-02 -.21035527761E-02 -.53805434281E-03
# 1040.1523489 -.24987553674E-01 -.67945212053E-02 -.17473687155E-02
# 405.53291938 -.69761818844E-01 -.19418236723E-01 -.49784349550E-02
# 167.95815590 -.16473362733 -.49285496288E-01 -.12790305168E-01
# 72.957386382 -.30285602647 -.10315391183 -.26843509731E-01
# 32.895573756 -.36007260439 -.16771569780 -.45393896376E-01
# 15.051002825 -.19671336841 -.12300871883 -.33581513132E-01
# 5.9596027309 -.23794975527E-01 .21491764025 .64201115435E-01
# 2.6794848530 .17271246066E-02 .56848615749 .22572456250
# 1.1921916850 -.11935479435E-02 .35944047176 .26914786614
# .35250317351 .39594259130E-03 .23951263458E-01 -.29768197160
# .16269222215 -.23822823354E-03 -.64658981006E-02 -.63003280363
# .68470854327E-01 .69283329111E-04 .15987176523E-02 -.26643106750
# eigenvalue -68.8123721 -6.1564677 -.5397925
# occupation 2.0000000 2.0000000 2.0000000
# 2p 3p
# 1776.7256249 -.20186971126E-03 .42855594271E-04
# 421.03706217 -.17544314655E-02 .37813576460E-03
# 136.48747499 -.95039532290E-02 .20271896390E-02
# 51.725463182 -.37325741590E-01 .81493135419E-02
# 21.569660662 -.11085396329 .24246583057E-01
# 9.5604430788 -.23756407046 .54304608488E-01
# 4.3550423286 -.35295783750 .79718069475E-01
# 2.0106476805 -.32885931947 .88895012848E-01
# .92311610422 -.13312748146 -.17835532705E-01
# .35062837688 -.10457363531E-01 -.33462644301
# .13825678245 .17073061595E-03 -.53270990866
# .53413795158E-01 -.27199658165E-03 -.25475773732
# eigenvalue -4.2559826 -.2970779
# occupation 3 * 2.0000000 3 * .6666667
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef definitions= 1
3P(DZ) basis=si DZ
$ehtao
*
3P(DZ) ehtdata (4d20.14)
# SCF energy is -288.8288401073 a.u.
#
1 s eigenvalue=-.68806861717127D+02 nsaos=6
-.37837158791160D+00-.69787094825458D+00-.23279658148022D-01 .56023153708613D-02
-.16420165681998D-02 .72724567810427D-03
2 s eigenvalue=-.61507495306721D+01 nsaos=6
.10867116331467D+00 .31625410576211D+00-.54380909197953D+00-.56858872374517D+00
-.30977826132641D-01 .86967565149438D-02
3 s eigenvalue=-.53680204037209D+00 nsaos=6
.27956715185143D-01 .85149474831348D-01-.18420302823159D+00-.34043525396263D+00
.61453132441967D+00 .54937630757705D+00
1 p eigenvalue=-.42503439627133D+01 nsaos=4
-.71733178549232D+00-.37727161634220D+00-.37100911319819D-01 .61659694033843D-02
2 p eigenvalue=-.29442552028610D+00 nsaos=4
.16502510886033D+00 .78510969499396D-01-.44669714602945D+00-.67563356868775D+00
$end
|
