# RCS ##################################################################### # $Id: n,v 1.4 1992/08/27 16:30:53 ansgar Exp $ # $Log: n,v $ # Revision 1.4 1992/08/27 16:30:53 ansgar # Basissatzverweise muessen das Elementsymbol enthalten. # # Revision 1.3 1992/08/14 11:20:05 chris # comments to additional d-GTO # # Revision 1.2 1992/08/12 13:57:37 chris # Polarisationsfunktionen SVP, DZP, TZP # # Revision 1.1 1992/04/28 11:06:42 cd02 # Initial revision # # RCS ##################################################################### $basis # # BASIS SET LIBRARY FOR NITROGEN # (fully optimized) # ############################################################################### # HF limit : E(4S) = -54.400934 a.u. (C. Froese Fischer, 1977) ############################################################################### # Roothaan parameters for N(4S) in symmetry I: # a = 1 b = 2 ############################################################################### # * n SV # n (7s4p) / [3s2p] {511/31} # SCF energy is -54.3329250250 a.u. (virial theorem = 2.000000000) # A. Schaefer, Nov. 91 * 5 s 1712.8415853 -.53934125305E-02 257.64812677 -.40221581118E-01 58.458245853 -.17931144990 16.198367905 -.46376317823 5.0052600809 -.44171422662 1 s .58731856571 1.0000000000 1 s .18764592253 1.0000000000 3 p 13.571470233 -.40072398852E-01 2.9257372874 -.21807045028 .79927750754 -.51294466049 1 p .21954348034 1.0000000000 * n SVP * -> n SV -> n P * n DZ # n (8s4p) / [4s2p] {5111/31} # SCF energy is -54.3794821043 a.u. (virial theorem = 2.000000003) # H. Horn, Aug. 91 * 5 s 5071.9892 .17067238E-02 761.41791 .13087696E-01 173.18418 .65098252E-01 48.670390 .23051603 15.331448 .53300474 1 s 5.0186710 1.0000000 1 s .83554772 1.0000000 1 s .24626814 1.0000000 3 p 13.550722 .40630840E-01 2.9178682 .22085799 .79831252 .51860142 1 p .21900125 1.0000000 * n DZP * -> n DZ -> n P * n TZ # n (10s6p) / [6s3p] {511111/411} # SCF energy is -54.3988903986 a.u. (virial theorem = 2.000000001) # A. Schaefer, Feb. 92 * 5 s 11913.416756 -.52297017365E-03 1786.7213834 -.40428404036E-02 406.59012834 -.20772715125E-01 114.92525065 -.81183137849E-01 37.105883422 -.23871497395 1 s 12.971676198 1.0000000000 1 s 4.7302291164 1.0000000000 1 s 1.2525184258 1.0000000000 1 s .51260071231 1.0000000000 1 s .17939714002 1.0000000000 4 p 49.218758392 .55526953476E-02 11.348935304 .38054617957E-01 3.4285088246 .14941412242 1.1799512559 .34898187368 1 p .41726122577 1.0000000000 1 p .14295131280 1.0000000000 * n TZP * -> n TZ -> n P * n P # additional d-GTO # Ref.: R. Ahlrichs 12.08.92 * 1 d 1.00 1.00 * n (6s3p)[3s2p] # n (6s3p) / [3s2p] {411/21} # SCF energy is -54.27179287583 a.u. (virial theorem = 2.000000000) # A. Schaefer, Nov. 91 * 4 s 1826.4762410 -.58342960338E-02 274.67901743 -.43621994325E-01 62.273492941 -.19677746877 17.141698186 -.52943054674 1 s 5.1342950670 1.0000000000 1 s .42353488165 1.0000000000 2 p 6.1497165068 -.11678870026 1.2673265660 -.47146420508 1 p .29455195846 1.0000000000 * n (7s3p)[3s2p] # n (7s3p) / [3s2p] {511/21} # SCF energy is -54.2992380113 a.u. (virial theorem = 1.999999992) # A. Schaefer, Nov. 91 * 5 s 1715.4008272 .53308737834E-02 258.03219709 .39758005987E-01 58.545572168 .17729492987 16.224724226 .45881978662 5.0142512277 .43783112412 1 s .59100372723 1.0000000000 1 s .19030798750 1.0000000000 2 p 6.1312055597 -.11658497998 1.2633235027 -.47150618933 1 p .29312866834 1.0000000000 * n (8s4p)[3s2p] # n (8s4p) / [3s2p] {611/31} # SCF energy is -54.3449634602 a.u. (virial theorem = 2.000000001) # A. Schaefer, Nov. 91 * 6 s 4158.5531355 .18164921736E-02 624.49088129 .13886660817E-01 142.06751062 .68165617722E-01 39.974437946 .23109497887 12.735122744 .47493635155 4.3719643424 .36041341979 1 s .58161678161 1.0000000000 1 s .18313659647 1.0000000000 3 p 13.569753714 .40214953102E-01 2.9254812621 .21883453817 .79917417105 .51468828494 1 p .21949328338 1.0000000000 * n (9s5p)[4s3p] # n (9s5p) / [4s3p] {6111/311} # SCF energy is -54.38925397045 a.u. (virial theorem = 2.000000001) # A. Schaefer, Nov. 91 * 6 s 13579.109654 -.58582961681E-03 2036.2730225 -.45323199699E-02 463.32847433 -.23367761986E-01 130.85458115 -.92532623307E-01 42.032113578 -.28363732999 14.354280092 -.61121795938 1 s 4.8913815923 1.0000000000 1 s .84054566036 1.0000000000 1 s .24652230617 1.0000000000 3 p 26.670629781 -.15256004440E-01 5.9608995265 -.95414711646E-01 1.7443534808 -.31120692164 1 p .55617042596 1.0000000000 1 p .17341225857 1.0000000000 * n (9s5p)[5s3p] # n (9s5p) / [5s3p] {51111/311} # SCF energy is -54.3956837255 a.u. (virial theorem = 2.000000041) # H. Horn, Aug. 91 * 5 s 9810.2727 .67554081E-03 1471.5960 .52153997E-02 334.91466 .26646439E-01 94.719966 .10208185 30.669446 .28439816 1 s 10.819554 1.0000000 1 s 3.9873030 1.0000000 1 s .74483341 1.0000000 1 s .22470175 1.0000000 3 p 26.671642 .14641725E-01 5.9564688 .91683358E-01 1.7441906 .29842148 1 p .55633974 1.0000000 1 p .17316055 1.0000000 * n (11s7p)[6s4p] # n (11s7p) / [6s4p] {611111/4111} # SCF energy is -54.4000231625 a.u. (virial theorem = 1.999999991) # A. Schaefer, Feb. 92 * 6 s 28016.087941 -.20323525613E-03 4198.9694872 -.15765548301E-02 955.56746075 -.82143938903E-02 270.38975280 -.33626277084E-01 87.788106660 -.11203841114 31.084483565 -.29340180765 1 s 11.526130799 1.0000000000 1 s 4.3535263849 1.0000000000 1 s 1.0998464497 1.0000000000 1 s .45209222186 1.0000000000 1 s .16642497078 1.0000000000 4 p 87.209673567 -.21632883267E-02 20.480698373 -.16082754523E-01 6.3467619054 -.69598035657E-01 2.2622505501 -.20318433600 1 p .86156976645 1.0000000000 1 p .32970952761 1.0000000000 1 p .12209873543 1.0000000000 * n (13s8p)[8s5p] # n (13s8p) / [8s5p] {61111111/41111} # SCF energy is -54.4008073560 a.u. (virial theorem = 2.000000011) # H. Horn, Okt. 91 * 6 s 95630.809458 .39129041122E-04 14346.174993 .30348704654E-03 3266.3047300 .15925207109E-02 924.88374404 .66721442190E-02 301.54244566 .23685431267E-01 108.67405548 .72006080996E-01 1 s 42.151647513 1.0000000000 1 s 17.271131247 1.0000000000 1 s 7.3970846393 1.0000000000 1 s 3.2275502735 1.0000000000 1 s 1.0161595792 1.0000000000 1 s .39701717315 1.0000000000 1 s .15141804208 1.0000000000 4 p 150.08215509 -.86121513977E-03 35.506802570 -.68454602866E-02 11.248290053 -.31771643823E-01 4.0898739977 -.10526381113 1 p 1.6217042186 1.0000000000 1 p .66395886412 1.0000000000 1 p .27071801628 1.0000000000 1 p .10678108767 1.0000000000 * ############################################################################### # atomic SCF calculation of ---> N(4S) 6s3p (uncontracted) <--- # SCF energy is -54.2832845859 a.u. (virial theorem = 2.000000000) # derived from Huzinaga 8s4p E(4S)=-54.28328003477 # A. Schaefer, Nov. 91 ############################################################################### # exponents coefficients # 1s 2s # 1483.8231588 -.66162100911E-02 .13810573112E-02 # 223.52169779 -.48625962211E-01 .11302988384E-01 # 50.945646529 -.20956578922 .44516078784E-01 # 14.341874054 -.48138869286 .15967452786 # 4.5614628065 -.39562291086 .11873776641 # .41814156986 -.13627280565E-01 -1.0412929502 # eigenvalue -15.6203589 -.9033902 # occupation 2.0000000 2.0000000 # 2p # 6.1397918389 -.11599985411 # 1.2660123134 -.46772582272 # .29427007922 -.61985602243 # eigenvalue -.5361277 # occupation 3 * 1.0000000 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> N(4S) 7s3p (uncontracted) <--- # SCF energy is -54.3398403852 a.u. (virial theorem = 2.000000001) # derived from Huzinaga 8s4p E(4S)=-54.33983107167 # A. Schaefer, Nov. 91 ############################################################################### # exponents coefficients # 1s 2s # 1761.3350072 .53461263618E-02 .11726067882E-02 # 264.93799060 .39831237024E-01 .90251678464E-02 # 60.130508911 .17777786964 .41196951416E-01 # 16.673356817 .45847340701 .13235741756 # 5.1223105977 .44652779160 .19142032496 # .78090577274 .35015115966E-01 -.50375869494 # .23732689870 -.91811236234E-02 -.61785694559 # eigenvalue -15.6245410 -.9384651 # occupation 2.0000000 2.0000000 # 2p # 6.1204708971 -.11608563740 # 1.2598869022 -.47027659728 # .29131972739 -.61817252877 # eigenvalue -.5483414 # occupation 3 * 1.0000000 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> N(4S) 7s4p (uncontracted) <--- # SCF energy is -54.3733789199 a.u. (virial theorem = 2.000000000) # A. Schaefer, Nov. 91 ############################################################################### # exponents coefficients # 1s 2s # 1759.1641884 -.53534865215E-02 .11737051802E-02 # 264.61297144 -.39882509485E-01 .90377749350E-02 # 60.057331899 -.17796766892 .41213907670E-01 # 16.651218008 -.45873011799 .13251614320 # 5.1142478926 -.44625547736 .19093983971 # .77349135064 -.34839519205E-01 -.51071214831 # .23503320966 .92024180616E-02 -.61096880039 # eigenvalue -15.6200115 -.9417874 # occupation 2.0000000 2.0000000 # 2p # 13.542858829 -.39926510141E-01 # 2.9164692801 -.21709658646 # .79734998171 -.51001831174 # .21862625832 -.46250898116 # eigenvalue -.5619654 # occupation 3 * 1.0000000 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> N(4S) 8s4p (uncontracted) <--- # SCF energy is -54.3850447968 a.u. (virial theorem = 2.000000001) # derived from Huzinaga 8s4p E(4S)=-54.38493035152 # H. Horn, Aug. 91 ############################################################################### # exponents coefficients # 1s 2s # 4231.5215606 .18003148301E-02 .40032346347E-03 # 635.48014327 .13772781927E-01 .30092860898E-02 # 144.62290131 .67395863481E-01 .15603353749E-01 # 40.749218437 .22803223615 .53728445824E-01 # 13.017705984 .46322110615 .14607530958 # 4.4460389155 .36195890806 .15969194126 # .76069717242 .23634218535E-01 -.53305536765 # .22912020144 -.53660511838E-02 -.59334372323 # eigenvalue -15.6260729 -.9420940 # occupation 2.0000000 2.0000000 # 2p # 13.543883398 .39929905262E-01 # 2.9170996647 .21710434204 # .79743480218 .51019927168 # .21857042624 .46235860157 # eigenvalue -.5622361 # occupation 3 * 1.0000000 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> N(4S) 9s5p (uncontracted) <--- # SCF energy is -54.3958852335 a.u. (virial theorem = 2.000000000) # derived from Huzinaga 9s5p E(4S)=-54.39547264727 # H. Horn, Aug. 91 ############################################################################### # exponents coefficients # 1s 2s # 9155.4767788 -.68914646267E-03 .15045918840E-03 # 1373.5822980 -.53099885517E-02 .11906125414E-02 # 312.72551888 -.27077513437E-01 .59208977138E-02 # 88.545931663 -.10231905676 .24320982303E-01 # 28.756068391 -.27800416910 .67261299712E-01 # 10.245899468 -.44952883535 .15809686951 # 3.8442417476 -.27921558792 .12242154819 # .74649707374 -.15534542229E-01 -.54938139585 # .22474517076 .28938940761E-02 -.57849249156 # eigenvalue -15.6276583 -.9436627 # occupation 2.0000000 2.0000000 # 2p # 26.666850584 -.14637091717E-01 # 5.9556702029 -.91646929705E-01 # 1.7439780226 -.29827680958 # .55629124929 -.49757298328 # .17314722202 -.33832118439 # eigenvalue -.5657818 # occupation 3 * 1.0000000 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> N(4S) 10s6p (uncontracted) <--- # SCF energy is -54.3990974173 a.u. (virial theorem = 2.000000000) # derived from Huzinaga 10s6p E(4S)=-54.398925 # H. Horn, Aug. 91 ############################################################################### # exponents coefficients # 1s 2s # 11299.181 -.52993989E-03 -.11676555E-03 # 1694.6941 -.40944997E-02 -.90579320E-03 # 385.68171 -.20997541E-01 -.46728240E-02 # 109.08598 -.81404677E-01 -.18695991E-01 # 35.336131 -.23394247 -.57568016E-01 # 12.482232 -.43367277 -.13245163 # 4.6236177 -.34621444 -.17195593 # 1.2782304 -.40529392E-01 .15716504 # .50689865 .85164446E-02 .59964166 # .17764727 -.23860077E-02 .38274151 # eigenvalue -15.6282247 -.9449870 # occupation 2.0000000 2.0000000 # 2p # 49.219303 .55513114E-02 # 11.348471 .38052558E-01 # 3.4283752 .14937516 # 1.1800106 .34889664 # .41725494 .45825128 # .14293366 .24518123 # eigenvalue -.5671616 # occupation 3 *1.0000000 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> N(4S) 11s7p (uncontracted) <--- # SCF energy is -54.4003327709 a.u. (virial theorem = 2.000000000) # derived from Huzinaga 11s7p E(4S)=-54.400122 # recommended contraction (Huzinaga) 11s/6s (611111) 7p/4p (4111) # H. Horn, Aug. 91 ############################################################################### # exponents coefficients # 1s 2s # 23785.347 -.20933852E-03 .46238059E-04 # 3565.2808 -.16234484E-02 .35702563E-03 # 811.42259 -.84364587E-02 .18777692E-02 # 229.71770 -.34258228E-01 .76458877E-02 # 74.792971 -.11095024 .26070611E-01 # 26.775996 -.27136734 .68504980E-01 # 10.223321 -.42518939 .14189567 # 4.0270046 -.28103960 .14588915 # 1.1171816 -.25958353E-01 -.23882956 # .44109733 .54761133E-02 -.59095726 # .16267774 -.16636661E-02 -.31657019 # eigenvalue -15.6287711 -.9452027 # occupation 2.0000000 2.0000000 # 2p # 87.208377 -.21589418E-02 # 20.478941 -.16051188E-01 # 6.3465679 -.69461282E-01 # 2.2620433 -.20276996 # .86164021 -.37251856 # .32973931 -.40670305 # .12207998 -.17775972 # eigenvalue -.5674521 # occupation 3 *1.0000000 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> N(4S) 13s8p (uncontracted) <--- # SCF energy is -54.4008112061 a.u. (virial theorem = 2.000000000) # derived from van Duijneveldt E(4S)=-54.400790 # Lit.: F.B. van Duijneveldt, IBM Technical Research Report RJ # 945 (#16437), December 1971 {p.46} # H. Horn, Sep. 91 ############################################################################### # exponents coefficients # 1s 2s # 90865.522374 .39257887368E-04 .86687570266E-05 # 13611.295500 .30513316455E-03 .67055457884E-04 # 3097.7145488 .16000560446E-02 .35460974460E-03 # 877.33731364 .66982937306E-02 .14752458077E-02 # 286.18132553 .23690078765E-01 .53371485860E-02 # 103.27670302 .71455405268E-01 .16259287435E-01 # 40.189874307 .17632774876 .43504129090E-01 # 16.553351086 .32677592815 .89598064612E-01 # 7.1377725370 .36894258019 .14920555310 # 3.1411398718 .16858012909 .89090044680E-01 # 1.0107655477 .11398219024E-01 -.30537928877 # .39465976694 -.11928857761E-02 -.57926646248 # .15079524167 .53931744687E-03 -.26485606478 # eigenvalue -15.6289996 -.9452785 # occupation 2.0000000 2.0000000 # 2p # 150.06048202 -.86110315449E-03 # 35.503153646 -.68468213668E-02 # 11.250836568 -.31760032291E-01 # 4.0898484962 -.10532989760 # 1.6211860972 -.24520091367 # .66382175723 -.37614578548 # .27074073739 -.35296890849 # .10681132938 -.12927492580 # eigenvalue -.5675426 # occupation 3 *1.0000000 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> N(4S) 15s10p (uncontracted) <--- # SCF energy is -54.4009141100 a.u. (virial theorem = 1.999999986) # H.Horn Karlsruhe Friday, 13.September 1991 ############################################################################### # exponents coefficients # 1s 2s # 235408.84086 .11946476075E-04 .26320665236E-05 # 35301.176835 .92680591022E-04 .20434614250E-04 # 8039.5090911 .48722128570E-03 .10737108419E-03 # 2274.4520184 .20575182491E-02 .45459661554E-03 # 740.76308256 .74389529605E-02 .16475767935E-02 # 267.26521718 .23602516629E-01 .52916129043E-02 # 104.29182764 .65628659443E-01 .15042213811E-01 # 43.195819984 .15489781800 .37575536380E-01 # 18.688960509 .28913109405 .78419596752E-01 # 8.3572185704 .36406242850 .13091455995 # 3.7888759553 .21898838026 .12613748122 # 1.5258056965 .29496122309E-01 -.89601430955E-01 # .69263420485 -.19595513259E-02 -.41715675381 # .29688577761 .13746534992E-02 -.48588144673 # .12550144665 -.18478193448E-03 -.15820328622 # eigenvalue -15.6290477 -.9453190 # occupation 2.0000000 2.0000000 # 2p # 419.80903617 .14640614450E-03 # 99.236752790 .12635277086E-02 # 32.143678867 .66203247306E-02 # 12.104605654 .24917386141E-01 # 4.9665841220 .74284371776E-01 # 2.1680032209 .17272559434 # .97772326279 .29206127419 # .44312064276 .34883944484 # .19901643776 .25771652518 # .86422684455E-01 .70483813256E-01 # eigenvalue -.5675837 # occupation 3 *1.0000000 ############################################################################### * #============================== EHT start vectors ============================# $ehtdef definitions= 1 4S(DZ) basis=n DZ $ehtao * 4S(DZ) ehtdata (4d20.14) # SCF energy is -54.3794821043 a.u. # 1 s eigenvalue=-.15627661467924D+02 nsaos=4 .64235545007608D+00 .42195270076726D+00 .36230629618247D-01-.88591129932184D-02 2 s eigenvalue=-.93954085585860D+00 nsaos=4 .16410600959350D+00 .20568905072163D+00-.47629459717937D+00-.65387565531138D+00 1 p eigenvalue=-.56226391315869D+00 nsaos=2 .67705984229696D+00 .46277852066535D+00 $end