# 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