# RCS ##################################################################### # $Id: ar,v 1.5 1993/05/18 07:46:36 ansgar Exp $ # $Log: ar,v $ # Revision 1.5 1993/05/18 07:46:36 ansgar # TZ basis with correct contraction pattern added # # Revision 1.4 1992/08/27 16:30:53 ansgar # Basissatzverweise muessen das Elementsymbol enthalten. # # Revision 1.3 1992/08/14 11:28:27 chris # comments to additional d-GTO # # Revision 1.2 1992/08/12 14:34:29 chris # Polarisationsfunktionen SVP, DZP, TZP # # Revision 1.1 1992/04/28 11:00:29 cd02 # Initial revision # # RCS ##################################################################### $basis # # BASIS SET LIBRARY FOR ARGON # (fully optimized) # ############################################################################### # HF limit : E(1S) = -526.81751 a.u. (C. Froese Fischer, 1977) ############################################################################### # * ar SV # ar (10s7p) / [4s3p] {5311/511} # SCF energy is -526.6233849100 a.u. (virial theorem = 1.999999999) # A. Schaefer, Jan. 92 * 5 s 11797.119765 .20214479973E-02 1774.3522753 .15139852688E-01 403.18875733 .68525400873E-01 113.24933999 .17762929207 34.835298193 .16496495001 3 s 58.614775042 -.10343394000 6.4922045078 .63133365899 2.7117014403 .54887572301 1 s .54412974538 1.0000000000 1 s .20517411136 1.0000000000 5 p 356.28707256 -.87321783271E-02 83.593132866 -.63680317444E-01 26.186704029 -.24311906886 9.2257275925 -.48956069653 3.3922754954 -.39229190040 1 p .94740534010 1.0000000000 1 p .25659135062 1.0000000000 * ar SVP * -> ar SV -> ar P * ar DZ # ar (11s7p) / [6s4p] {521111/4111} # SCF energy is -526.7581276401 a.u. (virial theorem = 2.000000000) # H.Horn, Jan. 92 * 5 s 63887.472828 .60679393769E-03 9583.7593589 .46860480499E-02 2181.7219111 .23961838135E-01 618.77695604 .91703485057E-01 203.66405413 .25031342024 2 s 75.133884493 .46264301013 29.523641372 .32094773202 1 s 7.0236865832 1.0000000000 1 s 2.8378923141 1.0000000000 1 s .66753250636 1.0000000000 1 s .23653398697 1.0000000000 4 p 332.06591997 .10101877593E-01 77.822111152 .72825457092E-01 24.336734690 .27064490355 8.5477344907 .51824787980 1 p 3.1621383978 1.0000000000 1 p .85405481066 1.0000000000 1 p .23833382586 1.0000000000 * ar DZP * -> ar DZ -> ar P * ar TZ # ar (12s9p) / [7s5p] {5121111/51111} # SCF energy is -526.8056097367 a.u. (virial theorem = 2.000000000) # A. Schaefer, April 93 * 5 s 132594.74255 .25484115161E-03 19877.210051 .19753348790E-02 4523.0525989 .10262456947E-01 1278.8031045 .41648674748E-01 414.25618940 .13513377050 1 s 147.24194110 1.0000000000 2 s 56.826155381 .45141632881 23.604085976 .20758832418 1 s 7.2524952042 1.0000000000 1 s 2.8892979871 1.0000000000 1 s .65887982702 1.0000000000 1 s .23439561082 1.0000000000 5 p 828.33969804 .21773039337E-02 196.06510758 .17597443242E-01 62.681227585 .82905921393E-01 23.225077844 .24934102921 9.2167815494 .45327280638 1 p 3.7595532955 1.0000000000 1 p 1.4316785909 1.0000000000 1 p .51298266102 1.0000000000 1 p .16821486947 1.0000000000 * ar TZP * -> ar TZ -> ar P * ar P # additional d-GTO, taken from the # tzp basis set from hondo basis set library * 1 3 .696 1.000 * ar (12s9p)[7s5p] # ar (12s9p) / [7s5p] {6111111/51111} # SCF energy is -526.8026312056 a.u. (virial theorem = 1.999999999) # H.Horn, Jan. 92 * 6 s 205548.76073 .23722871516E-03 30804.990715 .18409868306E-02 7010.1234672 .96083168182E-02 1983.2320936 .39582006354E-01 643.39482314 .13454466857 227.50424883 .36798160806 1 s 84.176354318 1.0000000000 1 s 31.732662395 1.0000000000 1 s 7.6998974624 1.0000000000 1 s 3.0496517880 1.0000000000 1 s .65374704842 1.0000000000 1 s .23588912541 1.0000000000 5 p 828.45520288 .23420010186E-02 196.08868311 .18930780152E-01 62.683653134 .89199702146E-01 23.226356268 .26822045697 9.2185828156 .48758992076 1 p 3.7602075788 1.0000000000 1 p 1.4318020129 1.0000000000 1 p .51292759990 1.0000000000 1 p .16821675773 1.0000000000 * ar (13s10p)[8s6p] # ar (13s10p) / [8s6p] {61111111/511111} # SCF energy is -526.8121185291 a.u. (virial theorem = 1.999999999) # H.Horn, Jan. 92 * 6 s 366043.60133 .13358650782E-03 54841.634802 .10376649398E-02 12479.937020 .54359276090E-02 3531.4569852 .22674056148E-01 1146.6873354 .79885723703E-01 407.21228170 .23883646749 1 s 153.24832550 1.0000000000 1 s 60.818535249 1.0000000000 1 s 25.210846143 1.0000000000 1 s 7.6656024865 1.0000000000 1 s 2.9988512412 1.0000000000 1 s .64980592248 1.0000000000 1 s .23355562489 1.0000000000 5 p 1344.4034156 -.10190050435E-02 318.62796005 -.85558510118E-02 102.63368288 -.43222387694E-01 38.482326106 -.14989824180 15.728844150 -.34511157928 1 p 6.6786866418 1.0000000000 1 p 2.8865978646 1.0000000000 1 p 1.0495647174 1.0000000000 1 p .40005853350 1.0000000000 1 p .14216906123 1.0000000000 * ############################################################################### # atomic SCF calculation of ---> Ar(1S) 11s7p <--- # SCF energy is -526.7712112914 a.u. (virial theorem = 2.000000000) # derived from Huzinaga 11s7p E(1S)=-526.7649389 by reoptimization # H.Horn, Jan. 92 ############################################################################### # exponents coefficients # 1s 2s 3s # 72649.132684 .56421609296E-03 -.15949418189E-03 -.49892880829E-04 # 10896.843175 .43554346980E-02 -.12499535638E-02 -.38962307192E-03 # 2480.3083685 .22370042891E-01 -.63693059118E-02 -.19986900201E-02 # 702.10710524 .86658846329E-01 -.26190167125E-01 -.81826875169E-02 # 228.45328029 .24889960157 -.79730279253E-01 -.25413739027E-01 # 81.831214864 .44098282595 -.19133279820 -.61588943293E-01 # 30.931610132 .32185932515 -.18536382317 -.65224803574E-01 # 7.8980452709 .32174841467E-01 .47433296699 .21052736971 # 3.0881356996 -.76383732551E-02 .64135253965 .43540699920 # .65442357707 .21679016729E-02 .49131000629E-01 -.62676310727 # .23664301916 -.90100493278E-03 -.10514374831E-01 -.57937380634 # eigenvalue -118.6005358 -12.3125007 -1.2695839 # occupation 2.0000000 2.0000000 2.0000000 # 2p 3p # 323.28105426 .10044229860E-01 -.27648762796E-02 # 75.758439076 .71678936499E-01 -.20988125488E-01 # 23.702349937 .26317556145 -.75540098750E-01 # 8.3437468850 .48647131481 -.16488819380 # 3.1132325898 .34626805431 -.50207566195E-01 # .81050414891 .30622232129E-01 .54547214656 # .22994904056 -.41026652881E-02 .58130258050 # eigenvalue -9.5599840 -.5817622 # occupation 3 * 2.0000000 3 * 2.0000000 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> Ar(1S) 12s9p <--- # SCF energy is -526.8088074615 a.u. (virial theorem = 2.000000001) # derived from Huzinaga 12s9p E(1S)=-526.80830070 by reoptimization # H.Horn, Jan. 92 ############################################################################### # exponents coefficients # 1s 2s 3s # 146055.57045 .23591560822E-03 .67266693561E-04 .20978771576E-04 # 21894.434862 .18302933772E-02 .51713581378E-03 .16214964134E-03 # 4983.4446422 .94979107557E-02 .27392913241E-02 .85280375270E-03 # 1411.3447003 .38546205902E-01 .11077109047E-01 .34903529991E-02 # 460.29919419 .12400837888 .38452406604E-01 .12008532996E-01 # 165.99560981 .29659748352 .99806813909E-01 .32153468471E-01 # 64.669057676 .42239004355 .20322753008 .65588965503E-01 # 26.427772926 .24145717151 .13549657896 .49900299028E-01 # 7.6278016887 .20051311224E-01 -.50725277297 -.22981736276 # 2.9957086362 -.36159779162E-02 -.61288430298 -.42111095360 # .65029916747 .97835210080E-03 -.44246651077E-01 .64291292321 # .23367770852 -.41243937336E-03 .89780508092E-02 .56703864067 # eigenvalue -118.6078319 -12.3199716 -1.2759837 # occupation 2.0000000 2.0000000 2.0000000 # 2p 3p # 759.61893146 .23815152315E-02 .67043204805E-03 # 179.72067162 .19093256964E-01 .53480512616E-02 # 57.374208414 .88305415380E-01 .25612632832E-01 # 21.208962963 .25645084882 .75749099213E-01 # 8.3842136207 .43838533683 .14100952535 # 3.4157848817 .34753708285 .93288577281E-01 # 1.2057763147 .56637438584E-01 -.28299942433 # .45244169768 -.52272348599E-02 -.56161645985 # .15488138991 .16389185629E-02 -.32562926786 # eigenvalue -9.5695273 -.5898426 # occupation 3 * 2.0000000 3 * 2.0000000 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> Ar(1S) 13s10p <--- # SCF energy is -526.8137609615 a.u. (virial theorem = 1.999999999) # H.Horn, Jan. 92 ############################################################################### # exponents coefficients # 1s 2s 3s # 232184.34083 .13231467648E-03 .37525822408E-04 -.11753796950E-04 # 34794.657918 .10267378104E-02 .29239974816E-03 -.91005183159E-04 # 7918.7505403 .53625424005E-02 .15248807387E-02 -.47923036588E-03 # 2242.1399630 .22082877973E-01 .63889990544E-02 -.19848962784E-02 # 730.78860427 .74731979086E-01 .22111296157E-01 -.70036726723E-02 # 263.08496252 .20055735700 .64893832966E-01 -.20273818408E-01 # 101.86442213 .37789993567 .14515899347 -.47669314084E-01 # 41.552549129 .36759186512 .21611779966 -.70131555918E-01 # 17.094506980 .10070374722 .34354553950E-02 -.83237799934E-02 # 6.6681364901 .51724930397E-03 -.57407066234 .28034493158 # 2.7409981834 .12594060890E-02 -.52249362697 .36990995784 # .64689227776 -.34298893428E-03 -.33279589625E-01 -.66474234638 # .22978468668 .99091384368E-04 .56070864335E-02 -.55322772924 # eigenvalue -118.6089994 -12.3212312 -1.2764961 # occupation 2.0000000 2.0000000 2.0000000 # 2p 3p # 1257.9431794 -.10029635663E-02 .27838393047E-03 # 298.13630445 -.83697380131E-02 .23681093488E-02 # 95.978099043 -.41906057943E-01 .11817237169E-01 # 35.979819695 -.14210040540 .41968668955E-01 # 14.705069382 -.31609373921 .94372477193E-01 # 6.2647076246 -.42170129457 .14147448271 # 2.7318136442 -.24616900046 .33377720795E-01 # 1.0295492955 -.28999575398E-01 -.34835253169 # .39296626895 .18217846509E-02 -.53770819947 # .14031774285 -.61293310884E-03 -.27007178389 # eigenvalue -9.5706116 -.5903564 # occupation 3 * 2.0000000 3 * 2.0000000 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> Ar(1S) 15s12p <--- # SCF energy is -526.8167163760 a.u. (virial theorem = 1.999999999) # H.Horn, Jan. 92 ############################################################################### # exponents coefficients # 1s 2s 3s # 551271.36124 .44927502366E-04 -.12768895036E-04 .39923251074E-05 # 82579.979599 .34918318169E-03 -.99030201898E-04 .30931817084E-04 # 18793.603762 .18309112499E-02 -.52186470760E-03 .16327051594E-03 # 5322.3829641 .76618405772E-02 -.21833720150E-02 .68202987927E-03 # 1735.7943827 .27081134666E-01 -.78674160399E-02 .24670031042E-02 # 626.20006837 .81565846399E-01 -.24323379649E-01 .76280770104E-02 # 243.72642332 .19987571508 -.65262334009E-01 .20715073828E-01 # 100.60836087 .35552633169 -.13710941490 .44094164296E-01 # 43.512854225 .35070556900 -.20138448833 .67985278250E-01 # 19.336809634 .12064698897 -.44627480853E-01 .15139198518E-01 # 7.5452518952 .60620823150E-02 .47923632828 -.20403673462 # 3.2346169053 .37367211377E-03 .58193372248 -.42575247023 # 1.2267045870 -.92481970874E-04 .91324861354E-01 .58250360375E-01 # .52677375475 .10717408801E-05 -.65106699516E-02 .73598096501 # .19678029796 -.16445784062E-04 .22255823536E-02 .40267619805 # eigenvalue -118.6099929 -12.3219140 -1.2772094 # occupation 2.0000000 2.0000000 2.0000000 # 2p 3p # 2872.8216904 -.23972548748E-03 -.67070975446E-04 # 680.74215068 -.20873049741E-02 -.58324289915E-03 # 220.69703811 -.11353165704E-01 -.32001734314E-02 # 83.744147790 -.44846404581E-01 -.12760730830E-01 # 35.015348182 -.13223285188 -.38795443709E-01 # 15.550076569 -.27680246911 -.83435210472E-01 # 7.1123829575 -.38599619024 -.12417451738 # 3.3084364096 -.28530785005 -.82339780722E-01 # 1.4741831979 -.65192950261E-01 .16496335653 # .65340322850 -.14240778896E-03 .43199217466 # .27445125440 -.11305877950E-02 .42786584922 # .10971473038 .25125398194E-03 .15353712714 # eigenvalue -9.5712758 -.5909088 # occupation 3 * 2.0000000 3 * 2.0000000 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> Ar(1S) 17s12p <--- # SCF energy is -526.8172377647 a.u. (virial theorem = 2.000000000) # H.Horn, Jan. 92 ############################################################################### # exponents coefficients # 1s 2s 3s # 1670462.3883 .11245990413E-04 -.31918933139E-05 -.99683976080E-06 # 250158.54741 .87428115798E-04 -.24839994890E-04 -.77707282504E-05 # 56930.049055 .45961641275E-03 -.13047212837E-03 -.40718446554E-04 # 16124.735693 .19363890742E-02 -.55149033010E-03 -.17269131275E-03 # 5260.0916155 .69994046497E-02 -.19977007848E-02 -.62328154669E-03 # 1898.6676813 .22312068196E-01 -.64588704513E-02 -.20275210310E-02 # 740.26524240 .62808077697E-01 -.18624721751E-01 -.58264903280E-02 # 306.66569892 .15101140997 -.47846568512E-01 -.15174717014E-01 # 133.29170888 .28713661177 -.10325897381 -.32863697134E-01 # 60.146819069 .36385490107 -.17431107614 -.57953166427E-01 # 27.598386728 .22301399785 -.14944322636 -.50602909418E-01 # 11.376291824 .33540271769E-01 .17309696641 .63165828750E-01 # 5.3517665054 -.27473373162E-02 .57163919589 .29740709470 # 2.4929662173 .16289660723E-02 .38915602800 .32607199060 # .90808005058 -.62625765694E-03 .35910719501E-01 -.32122987894 # .40357887564 .26866419143E-03 -.37611779348E-02 -.66993449050 # .16551106818 -.80387393945E-04 .13862763798E-02 -.25731896748 # eigenvalue -118.6102421 -12.3220674 -1.2772890 # occupation 2.0000000 2.0000000 2.0000000 # 2p 3p # 2870.1943836 .24010435121E-03 -.67178683848E-04 # 680.13194297 .20904788665E-02 -.58411833749E-03 # 220.50156463 .11369316839E-01 -.32048310789E-02 # 83.671278267 .44901977398E-01 -.12776455937E-01 # 34.985579839 .13237156770 -.38838792843E-01 # 15.534570564 .27709277600 -.83521835114E-01 # 7.1036141250 .38613979646 -.12425535029 # 3.3041412511 .28492925372 -.82053161773E-01 # 1.4718652484 .64949769671E-01 .16537381601 # .65320167915 .11067828632E-03 .43129948750 # .27463416268 .11365966573E-02 .42792759643 # .10969057808 -.25202965618E-03 .15373579873 # eigenvalue -9.5713692 -.5909599 # occupation 3 * 2.0000000 3 * 2.0000000 ############################################################################### * #============================== EHT start vectors ============================# $ehtdef definitions= 1 1S(DZ) basis=ar DZ $ehtao * 1S(DZ) ehtdata (4d20.14) # SCF energy is -526.7581276401 a.u. # 1 s eigenvalue=-.11860061946308D+03 nsaos=6 -.37159217576976D+00-.70181212639134D+00-.27769474895351D-01 .80172619218039D-02 -.23240577140287D-02 .90147956115322D-03 2 s eigenvalue=-.12311928462509D+02 nsaos=6 -.11403588676153D+00-.34006899660183D+00 .55397192369697D+00 .55468943341997D+00 .38209325977456D-01-.66463880025736D-02 3 s eigenvalue=-.12684629858909D+01 nsaos=6 -.35838424784538D-01-.11342105840615D+00 .25198517180075D+00 .40097310290756D+00 -.63596445184128D+00-.58390913815760D+00 1 p eigenvalue=-.95613801854436D+01 nsaos=4 -.72981124409299D+00-.35268778926604D+00-.32936619804668D-01 .39930234986820D-02 2 p eigenvalue=-.58003682157152D+00 nsaos=4 .22457702537646D+00 .75185799959171D-01-.53105895989505D+00-.60580805076727D+00 $end