# RCS ##################################################################### # $Id: cr,v 1.3 1992/08/27 16:30:53 ansgar Exp $ # $Log: cr,v $ # Revision 1.3 1992/08/27 16:30:53 ansgar # Basissatzverweise muessen das Elementsymbol enthalten. # # Revision 1.2 1992/08/14 13:01:11 chris # basissets SVP, SVDP, DZP, DZDP # # Revision 1.1 1992/04/28 11:06:10 cd02 # Initial revision # # RCS ##################################################################### $basis # # BASIS SET LIBRARY FOR CHROMIUM # (fully optimized) # ############################################################################### # HF limit : E(5D) = -1043.3098 a.u. (C. Froese Fischer, 1977) ############################################################################### # Roothaan parameters for Cr(7S) in symmetry I: # a-a : a=0 b=0 # h-a : a=1 b=2 # a-h : a=1 b=2 # Roothaan parameters for Cr(5D) in symmetry I: # a = 15/16 b = 15/8 ############################################################################### # * cr SV # cr (14s8p5d) / [5s2p2d] {63311/53/41} # SCF energy is -1043.1960697534 a.u. (virial theorem = 2.000000000) # optimized for atomic ground state Cr(7S) # A. Schaefer, Feb. 1992 * 6 s 51528.086349 .14405823106E-02 7737.2103487 .11036202287E-01 1760.3748470 .54676651806E-01 496.87706544 .18965038103 161.46520598 .38295412850 55.466352268 .29090050668 3 s 107.54732999 -.10932281100 12.408671897 .64472599471 5.0423628826 .46262712560 3 s 8.5461640165 -.22711013286 1.3900441221 .73301527591 .56066602876 .44225565433 1 s .71483705972E-01 1.0000000000 1 s .28250687604E-01 1.0000000000 5 p 640.48536096 .96126715203E-02 150.69711194 .70889834655E-01 47.503755296 .27065258990 16.934120165 .52437343414 6.2409680590 .34107994714 3 p 3.0885463206 .33973986903 1.1791047769 .57272062927 .43369774432 .24582728206 4 d 27.559479426 .30612488044D-01 7.4687020327 .15593270944 2.4345903574 .36984421276 .78244754808 .47071118077 1 d .21995774311 .33941649889 * cr SVP * -> cr SV -> cr P * cr SVDP * -> cr SV -> cr DP * cr DZ # cr (14s9p5d) / [8s5p3d] {62111111/33111/311} # SCF energy is -1043.3098073415 a.u. (virial theorem = 2.000000000) # optimized for atomic ground state Cr(7S) # H.Horn, Jan. 1992 * 6 s 296910.38175 .21631828095E-03 44503.297981 .16778892320E-02 10129.083731 .87367682069E-02 2869.8125395 .35614011193E-01 939.52851828 .11612081564 343.87667562 .28429365944 2 s 136.27242081 .39618804755 55.274935910 .29934143453 1 s 13.753715065 1.0000000000 1 s 5.8893064458 1.0000000000 1 s 1.7366781917 1.0000000000 1 s .67619018171 1.0000000000 1 s .92187616038E-01 1.0000000000 1 s .36120107071E-01 1.0000000000 3 p 1608.8743670 .19364463670E-02 381.42987006 .15839007300E-01 123.01926841 .75350154154E-01 3 p 46.446782128 .23949451398 19.003494760 .44099403119 8.0889965397 .38019975560 1 p 3.3013703884 1.0000000000 1 p 1.2877624138 1.0000000000 1 p .46546844260 1.0000000000 3 d 27.546733731 .30633260432E-01 7.4647940726 .15604065673 2.4327524296 .37003057780 1 d .78187817732 1.0000000000 1 d .21977377631 1.0000000000 * cr DZP * -> cr DZ -> cr P * cr DZDP * -> cr DZ -> cr DP * cr P # additional p-GTO, steeper one of DP # Ref.: Wachters, JCP, 52 (1970), 1033 * 1 p .120675 1.000000 * cr DP # two additional p-GTOs # Ref.: Wachters, JCP, 52 (1970), 1033 * 1 p .120675 1.000000 1 p .038610 1.000000 * cr SV.5D # cr (14s8p5d) / [5s2p2d] {63311/53/41} # SCF energy is -1043.1551177211 a.u. (virial theorem = 2.000000004) # optimized for atomic state Cr(5D) # H.Horn, Jan. 1992 * 6 s 51552.694875 .14369504046E-02 7740.8955736 .11008507991E-01 1761.2153956 .54541661050E-01 497.11870442 .18920566839 161.55284961 .38215675972 55.492849303 .29056975407 3 s 107.50381024 -.10889952974 12.418956994 .64130412035 5.0565234971 .46246192253 3 s 8.5280906020 -.22528795023 1.4037655819 .72511444957 .59177505873 .45423078012 1 s .78356682473E-01 1.0000000000 1 s .29408058318E-01 1.0000000000 5 p 641.89812243 .95755827070E-02 151.03295998 .70643400712E-01 47.612315906 .26995830706 16.975159724 .52410698079 6.2594306432 .34235446378 3 p 3.1032888020 .34024721033 1.1980198197 .57544590692 .45263888362 .23825590630 4 d 31.257980986 .26885059741 8.5778607836 .14227232705 2.8508222034 .36138780574 .95814408121 .48292603421 1 d .29294413001 .31866363496 * cr DZ.5D # cr (14s9p5d) / [8s5p3d] {62111111/33111/311} # SCF energy is -1043.2706635747 a.u. (virial theorem = 2.000000001) # optimized for atomic state Cr(5D) # H.Horn, Feb. 1992 * 6 s 296618.85959 .21306389820E-03 44459.634193 .16526429116E-02 10119.158755 .86052093969E-02 2867.0347170 .35075505085E-01 938.69584332 .11433029589 343.69133583 .27966116827 2 s 136.29357438 .38971422702 55.314415731 .29491765408 1 s 13.758166288 1.0000000000 1 s 5.9017181086 1.0000000000 1 s 1.7618923098 1.0000000000 1 s .69993859422 1.0000000000 1 s .95217254314E-01 1.0000000000 1 s .36566141861E-01 1.0000000000 3 p 1609.8095115 .19074792704E-02 381.68058926 .15599001433E-01 123.14957712 .74138090784E-01 3 p 46.542165413 .23528197769 19.068781420 .43355606988 8.1316518048 .37583923590 1 p 3.3280958106 1.0000000000 1 p 1.3143521962 1.0000000000 1 p .48793562508 1.0000000000 3 d 31.259769460 .26886519881E-01 8.5779366521 .14230958703 2.8505999121 .36146625391 1 d .95832479056 1.0000000000 1 d .29299157771 1.0000000000 * ############################################################################### # atomic SCF calculation of ---> Cr(7S) 14s9p5d.7S <--- # SCF energy is -1043.3239686438 a.u. (virial theorem = 2.000000001) # calculation performed in I-symmetry; occupation 3d**5 4s**1 # H.Horn, Feb. 1992 ############################################################################### # exponents coefficients # 1s 2s 3s # 281381.68273 -.21455774193E-03 .64553848815E-04 .23324656067E-04 # 42177.858394 -.16650239332E-02 .49705498419E-03 .18047057570E-03 # 9599.9369342 -.86503898805E-02 .26301896806E-02 .94896452796E-03 # 2718.6343558 -.35240779792E-01 .10698670453E-01 .39034257487E-02 # 886.63378586 -.11463854135 .37348266250E-01 .13533184601E-01 # 319.80840072 -.28119094362 .99621323162E-01 .37211145282E-01 # 124.56357520 -.42213677606 .20895029466 .78765063815E-01 # 50.872563533 -.26511734022 .16299633060 .69756790835E-01 # 15.262067293 -.25865995206E-01 -.48443682980 -.26876486413 # 6.3240215156 .55234489247E-02 -.63020728722 -.50325286964 # 1.6924283841 -.17875256980E-02 -.62818451009E-01 .59415564417 # .67429163246 .84250782296E-03 .12436715956E-01 .64706287282 # .93857246384E-01 -.21910023396E-03 -.30688430047E-02 .28721236205E-01 # .36709373485E-01 .10827211502E-03 .13272719921E-02 -.10832412053E-01 # eigenvalue -220.3785447 -26.2010823 -3.2758121 # occupation 2.0000000 2.0000000 2.0000000 # 4s # -.49024071643E-05 # -.38044168021E-04 # -.19920066170E-03 # -.82435109484E-03 # -.28381935622E-02 # -.78982058738E-02 # -.16538620990E-01 # -.15267452941E-01 # .60676195165E-01 # .11522510187 # -.16536259999 # -.31282208606 # .48558137074 # .63732510312 # eigenvalue -.2182268 # occupation 1.0000000 # 2p 3p # 1629.5217996 .19305390582E-02 -.67984147303E-03 # 386.01938311 .15853607067E-01 -.55708596638E-02 # 123.97081509 .76210376013E-01 -.27704510070E-01 # 46.316543165 .23498365475 -.87954437945E-01 # 18.709338229 .42993905306 -.17564389630 # 7.8789337917 .36523814905 -.12402626767 # 3.0434690480 .72440408930E-01 .30541354830 # 1.2186244030 -.36858940283E-02 .58835630428 # .44774281262 .17081255174E-02 .27096182053 # eigenvalue -22.1317205 -2.0421567 # occupation 3 * 2.0000000 3 * 2.0000000 # 3d # 27.560586810 -.30603262578E-01 # 7.4680324126 -.15594989343 # 2.4336327270 -.36995595762 # .78211880618 -.47057439080 # .21978804893 -.33954939839 # eigenvalue -.3638117 # occupation 5 * 1.0000000 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> Cr(5D) 14s9p5d (uncontracted) <--- # SCF energy is -1043.2848857351 a.u. (virial theorem = 2.000000000) # derived from wachters 14s9p5d / 8s5p3d by decontraction and reoptimization # REF.: a.j.h. wachters, J.C.P. vol. 52, no.3, 1970, p. 1034 # original basis E(6S) = -1043.2817790698 a.u. (virial theorem = 1.999963851) # original contraction 14s9p5d / 8s5p3d (62111111/33111/311) : # E(6S) = -1043.2501533358 a.u. # H.Horn, Feb. 1992 ############################################################################### # exponents coefficients # 1s 2s 3s # 282025.19766 .21394388901E-03 -.64364813067E-04 .23452012618E-04 # 42274.248009 .16602694844E-02 -.49562977480E-03 .18141939924E-03 # 9621.8650568 .86259562170E-02 -.26224727016E-02 .95425578018E-03 # 2724.8362221 .35144519757E-01 -.10669120599E-01 .39238249224E-02 # 888.64813060 .11435773602 -.37245724551E-01 .13613359908E-01 # 320.52494446 .28069931162 -.99415298368E-01 .37421875348E-01 # 124.82937817 .42209584430 -.20866114540 .79372443492E-01 # 50.967774244 .26588253357 -.16368498379 .70465531726E-01 # 15.293523307 .26112440962E-01 .48200544614 -.26898045977 # 6.3450363661 -.56239160995E-02 .63145640605 -.51070273172 # 1.7127382039 .18567376665E-02 .64474505206E-01 .58792659380 # .69701156488 -.88019082616E-03 -.12811536293E-01 .65645092394 # .95784094371E-01 .21802073138E-03 .28830808387E-02 .25391987177E-01 # .36817898484E-01 -.10677430478E-03 -.13874471300E-02 -.93840952908E-02 # eigenvalue -220.5874573 -26.4342375 -3.4941820 # occupation 2.0000000 2.0000000 2.0000000 # 4s # .51877717283E-05 # .40238113833E-04 # .21085086226E-03 # .87173002099E-03 # .30058451011E-02 # .83538240163E-02 # .17557190191E-01 # .16198328438E-01 # -.63938622214E-01 # -.12323521656 # .17177065943 # .33838995697 # -.61145685519 # -.52541179812 # eigenvalue -.2382445 # occupation 2.0000000 # 2p 3p # 1656.7573206 .18760773166E-02 .66784133714E-03 # 392.48481709 .15425885639E-01 .54852163993E-02 # 126.07137021 .74369877874E-01 .27313512517E-01 # 47.116780733 .23063991675 .87331443292E-01 # 19.044446065 .42666717742 .17575075223 # 8.0269583136 .37046396516 .13104106949 # 3.1298223310 .77001088954E-01 -.29263870547 # 1.2654785038 -.36488891179E-02 -.59520375454 # .47548001588 .16792324081E-02 -.27376301276 # eigenvalue -22.3607530 -2.2443520 # occupation 3 * 2.0000000 3 * 2.0000000 # 3d # 31.262836068 .26878814390E-01 # 8.5776274382 .14230598302 # 2.8502439272 .36147390062 # .95813699505 .48292971356 # .29288617413 .31853491582 # eigenvalue -.5633423 # occupation 5 * .8000000 ############################################################################### * #============================== EHT start vectors ============================# $ehtdef definitions= 2 7S(DZ) basis=cr DZ 5D(DZ) basis=cr DZ.5D $ehtao * 7S(DZ) ehtdata (4d20.14) # SCF energy is -1043.3098073415 a.u. # 1 s eigenvalue=-.22037805316245D+03 nsaos=8 .37896888914813D+00 .69013135906321D+00 .33582283962005D-01-.11464034643532D-01 .40366539812701D-02-.17226182447682D-02 .44673555825590D-03-.22220742241624D-03 2 s eigenvalue=-.26197069508760D+02 nsaos=8 .12335420621648D+00 .35830863803765D+00-.55080084669646D+00-.55255354165073D+00 -.52082116867277D-01 .80567178548148D-02-.21019032459099D-02 .86380018677908D-03 3 s eigenvalue=-.32747498883821D+01 nsaos=8 -.44990300910651D-01-.14014355338746D+00 .30901706007857D+00 .46942429181557D+00 -.60206785350257D+00-.65655448046933D+00-.28202181561064D-01 .10743316296078D-01 4 s eigenvalue=-.21811562928574D+00 nsaos=8 .94705156152411D-02 .29817924499374D-01-.69517562729127D-01-.10800584367498D+00 .16660630333576D+00 .31495880658534D+00-.50185804301816D+00-.62085321467297D+00 1 p eigenvalue=-.22132377531916D+02 nsaos=5 -.89085490520944D-01-.91577503920338D+00-.80583244084814D-01 .11736014519350D-02 -.12528235808413D-02 2 p eigenvalue=-.20419834841052D+01 nsaos=5 -.31519089098643D-01-.35667966461370D+00 .27587085645998D+00 .60311901655890D+00 .29394405531868D+00 1 d eigenvalue=-.36383818116163D+00 nsaos=3 .48797508363050D+00 .47052103611959D+00 .33939811840974D+00 * 5D(DZ) ehtdata (4d20.14) # SCF energy is -1043.2706635746 a.u. # 1 s eigenvalue=-.22058703568056D+03 nsaos=8 -.37906025295880D+00-.68995546305299D+00-.33819364685992D-01 .11688569790306D-01 -.42044541613329D-02 .18029133305698D-02-.44721952255382D-03 .21934422270403D-03 2 s eigenvalue=-.26430356269507D+02 nsaos=8 .12337801956254D+00 .35823129979795D+00-.54978131143155D+00-.55243006265879D+00 -.53337982768049D-01 .81921897486524D-02-.19287439901834D-02 .92876076437259D-03 3 s eigenvalue=-.34932183673093D+01 nsaos=8 -.45373342506052D-01-.14126002374912D+00 .31056152886160D+00 .47641644062774D+00 -.59495225819090D+00-.66750040003458D+00-.25148586504068D-01 .92982098831071D-02 4 s eigenvalue=-.23818021032623D+00 nsaos=8 -.10055235311456D-01-.31640646662980D-01 .73649482897215D-01 .11548910291855D+00 -.17247062278667D+00-.34182163421684D+00 .61707352346205D+00 .51952972740241D+00 1 p eigenvalue=-.22361495552450D+02 nsaos=5 -.88891111100951D-01-.91477331992456D+00-.82201937276127D-01 .12887658842624D-02 -.12232963232116D-02 2 p eigenvalue=-.22443021673275D+01 nsaos=5 -.31802438856982D-01-.36063587825076D+00 .27260444622939D+00 .60619274147472D+00 .28980392509622D+00 1 d eigenvalue=-.56349660940991D+00 nsaos=3 -.46899793698317D+00-.48289851488952D+00-.31853415479791D+00 $end