# RCS ##################################################################### # $Id: ni,v 1.3 1992/08/27 16:30:53 ansgar Exp $ # $Log: ni,v $ # Revision 1.3 1992/08/27 16:30:53 ansgar # Basissatzverweise muessen das Elementsymbol enthalten. # # Revision 1.2 1992/08/14 13:03:54 chris # basissets SVP, SVDP, DZP, DZDP # # Revision 1.1 1992/04/28 11:06:50 cd02 # Initial revision # # RCS ##################################################################### $basis # # BASIS SET LIBRARY FOR NICKEL # (fully optimized) # ############################################################################### # HF limit : E(3F) = -1506.8709 a.u. (C. Froese Fischer, 1977) ############################################################################### # Roothaan parameters for Ni(3F) in symmetry Oh: # a = 1 b = 2 # Roothaan parameters for Ni(3D) in symmetry I: # a-a : a = 0 b = 0 # h-h : a = 80/81 b = 80/81 # a-h : a = 1 b = 10/9 ############################################################################### # * ni SV # ni (14s8p5d) / [5s2p2d] {63311/53/41} # SCF energy is -1506.6346013010 a.u. (virial theorem = 2.000000000) # optimized for atomic ground state Ni(3F) # calculation performed in Oh-symmetry with 3d-occupation t2g**6 eg**2; # H.Horn, Feb. 1992 * 6 s 71074.803211 .14260386729E-02 10672.020941 .10928236994E-01 2428.1389007 .54212626938E-01 685.53595148 .18874768902 223.10072863 .38324616985 76.842014042 .29550637144 3 s 148.71122016 -.11014443059 17.459154987 .64521426988 7.1625280665 .44797838103 3 s 12.556137125 -.22645403224 2.0735740488 .72320959286 .85382640602 .44868026476 1 s .10536766271 1.0000000000 1 s .38134087688E-01 1.0000000000 5 p 916.73608662 .93439635610E-02 216.06139913 .69737374902E-01 68.383914817 .27073495012 24.593843952 .53078301549 9.1392960204 .34410229438 3 p 4.7193371746 .34076082016 1.8161849234 .56580169611 .67840750720 .23616717361 4 d 47.093832108 .28982316948E-01 13.146463975 .15494995950 4.4170548925 .37633115111 1.4771565078 .47365096014 1 d .43735921792 .31247837833 * ni SVP * -> ni SV -> ni P * ni SVDP * -> ni SV -> ni DP * ni DZ # ni (14s9p5d) / [8s5p3d] {62111111/33111/311} # SCF energy is -1506.7922576508 a.u. (virial theorem = 2.000000000) # optimized for atomic ground state Ni(3F) # calculation performed in Oh-symmetry with 3d-occupation t2g**6 eg**2; # H.Horn, Feb. 1992 * 6 s 409347.86899 .21251775671E-03 61355.839255 .16484929893E-02 13964.858128 .85853287121E-02 3956.8598699 .35015333983E-01 1296.0290474 .11427672717 475.27876516 .28015249519 2 s 188.98838775 .39246284244 76.928736976 .30331302178 1 s 19.331828730 1.0000000000 1 s 8.3876399732 1.0000000000 1 s 2.5894342897 1.0000000000 1 s 1.0071374699 1.0000000000 1 s .12732573122 1.0000000000 1 s .46189806319E-01 1.0000000000 3 p 2329.8384386 -.18414189988E-02 552.60693015 -.15173689070E-01 178.71193584 -.73004669649E-01 3 p 67.841750813 -.23224844852 28.028033533 -.43596047040 12.076469199 -.38213785733 1 p 5.0694186684 1.0000000000 1 p 1.9911895236 1.0000000000 1 p .73006887823 1.0000000000 3 d 47.088303645 .31522580302E-01 13.144067226 .16855325691 4.4158589541 .40930004652 1 d 1.4769996640 .51501527779 1 d .43728964755 .33962671234 * ni DZP * -> ni DZ -> ni P * ni DZDP * -> ni DZ -> ni DP * ni P # additional p-GTO, steeper one of DP # Ref.: Wachters, JCP, 52 (1970), 1033 * 1 p .146588 1.000000 * ni DP # two additional p-GTOs # Ref.: Wachters, JCP, 52 (1970), 1033 * 1 p .146588 1.000000 1 p .044447 1.000000 * ni SV.3D # ni (14s8p5d) / [5s2p2d] {63311/53/41} # SCF energy is -1506.5741073807 a.u. (virial theorem = 2.000000001) # optimized for d9 state Ni(3D) # calculation performed in I-symmetry # A. Schaefer, Feb. 92 * 6 s 71025.581340 .14214076431E-02 10664.641735 .10892594872E-01 2426.4563218 .54032942233E-01 685.05488407 .18809123446 222.93126485 .38176103136 76.788590999 .29399550739 3 s 148.76643475 -.10950279186 17.441864817 .64256916190 7.1398382086 .44364323087 3 s 12.584756338 -.22650380564 2.0532025452 .72742171502 .81105586017 .42960331302 1 s .84940207052E-01 1.0000000000 1 s .32317768201E-01 1.0000000000 5 p 915.39900528 .93126531144E-02 215.74362532 .69486406030E-01 68.281290764 .26959440935 24.554930665 .52781091851 9.1216967912 .34118163483 3 p 4.7007271251 .33882091842 1.7933340920 .56029887423 .65492086608 .23850674608 4 d 42.938990782 .31938298820E-01 11.891541607 .16519665761 3.9355638326 .37941393019 1.2702627019 .45822188651 1 d .34957999628 .32349240265 * ni SV.1S # ni (12s8p5d) / [3s2p2d] {633/53/41} # SCF energy is -1506.3973985128 a.u. (virial theorem = 2.000000000) # optimized for d10 state Ni(1S) # A. Schaefer, Feb. 92 * 6 s 70895.447127 .14279542983E-02 10645.133105 .10942439760E-01 2422.0164922 .54273819980E-01 683.79331912 .18886130788 222.51243329 .38287304637 76.654577654 .29402930031 3 s 148.84606242 -.10999555096 17.406435122 .64837587358 7.0987420225 .44282557586 3 s 12.641776351 -.22715075720 2.0139016480 .75469035454 .75481168773 .40141432095 5 p 914.81991956 .93554298343E-02 215.60635526 .69797789606E-01 68.237224184 .27072816015 24.538107083 .52971062150 9.1141304414 .34188189893 3 p 4.6845848842 .34465156449 1.7742973493 .56741255926 .63374535655 .24166125363 4 d 38.659428174 .36580825212E-01 10.607841962 .18190683391 3.4432322627 .39178913671 1.0634804943 .45132181601 1 d .26520300905 .34512019501 * ni DZ.3D # ni (14s9p5d) / [8s5p2d] {62111111/33111/41} # SCF energy is -1506.7293742764 a.u. (virial theorem = 2.000000000) # optimized for d9 state Ni(3D) # calculation performed in I-symmetry # A. Schaefer, Feb. 92 * 6 s 409870.33381 .22384929246E-03 61434.060902 .17363977378E-02 13982.648098 .90432493075E-02 3961.8540683 .36885851848E-01 1297.5260439 .12043074679 475.60226912 .29560199959 2 s 188.93521738 .40833790458 76.847738337 .31490311550 1 s 19.316060532 1.0000000000 1 s 8.3610141919 1.0000000000 1 s 2.5362542627 1.0000000000 1 s .96676907612 1.0000000000 1 s .10886675097 1.0000000000 1 s .40325969386E-01 1.0000000000 3 p 2329.1311413 -.19390784903E-02 552.40179143 -.15981599648E-01 178.58230413 -.76960340657E-01 3 p 67.733576156 -.24847059162 27.949692293 -.46621904005 12.023804547 -.40681042955 1 p 5.0362815854 1.0000000000 1 p 1.9597280056 1.0000000000 1 p .70304291300 1.0000000000 4 d 42.919309862 .32796612020E-01 11.885144712 .16963596667 3.9327120062 .38949401593 1.2692666345 .47012888215 1 d .34922909983 .33173895183 * ni DZ.1S # ni (12s9p5d) / [6s5p3d] {621111/33111/311} # SCF energy is -1506.5503691654 a.u. (virial theorem = 2.000000001) # optimized for d10 state Ni(1S) # A. Schaefer, Feb. 92 * 6 s 411083.66720 .21284119945E-03 61615.958270 .16510172455E-02 14023.949076 .85990052587E-02 3973.3904236 .35081395847E-01 1300.9779299 .11465035900 476.35204962 .28223637683 2 s 188.80212843 .39735081493 76.648111856 .30496106945 1 s 19.248903844 1.0000000000 1 s 8.2825105710 1.0000000000 1 s 2.3939226211 1.0000000000 1 s .87571234379 1.0000000000 3 p 2327.3997702 -.19863449796E-02 551.96522230 -.16372818101E-01 178.39325577 -.78890728140E-01 3 p 67.617312253 -.24615665460 27.875540089 -.46163496115 11.977399986 -.40111000980 1 p 5.0087899270 1.0000000000 1 p 1.9345280523 1.0000000000 1 p .68020567722 1.0000000000 3 d 38.645630414 .36599810564D-01 10.603574065 .18200011662 3.4411295576 .39193786434 1 d 1.0625709690 .45131132558 1 d .26496071502 .34493665340 * ni (14s8p6d)[5s2p2d] ni SV.6d # ni (14s8p6d) / [5s2p2d] {63311/53/51} # SCF energy is -1506.6654234756 a.u. (virial theorem = 1.999999999) # optimized for atomic ground state Ni(3F) # calculation performed in Oh-symmetry with 3d-occupation t2g**6 eg**2; # A. Schaefer, Feb. 1992 * 6 s 71075.472146 .15133067476E-02 10672.121175 .11597005278E-01 2428.1617107 .57530279099E-01 685.54244094 .20029893893 223.10297657 .40670224766 76.842735926 .31359884146 3 s 148.71275755 -.12419638237 17.458793952 .72753714137 7.1625538288 .50517165355 3 s 12.555172810 -.26292226434 2.0734323196 .83988554227 .85459566958 .52080731489 1 s .10600152136 1.0000000000 1 s .38378022362E-01 1.0000000000 5 p 916.75119823 .10635651736E-01 216.06547922 .79377294994E-01 68.384699566 .30817267019 24.593391985 .60419319148 9.1392156069 .39170836846 3 p 4.7222838587 .38030868279 1.8186335669 .63243282590 .67959095835 .26438304296 5 d 74.603182301 -.14605042490E-01 21.594512422 -.90282226014E-01 7.6247440283 -.28112661903 2.8634366634 -.47215373484 1.0311255501 -.47798456101 1 d .33069079860 -.25587718735 * ni (14s8p6d)[5s2p2d].3D ni SV.6d.3D # ni (14s8p6d) / [5s2p2d] {63311/53/51} # SCF energy is -1506.6158044490 a.u. (virial theorem = 1.999999999) # optimized for d9 state Ni(3D) # calculation performed in I-symmetry # A. Schaefer, Feb. 92 * 6 s 71027.970702 .14218091526E-02 10664.997675 .10895685955E-01 2426.5367774 .54048380421E-01 685.07777794 .18814616593 222.93887876 .38188013841 76.790877039 .29410382752 3 s 148.76787497 -.10954466377 17.441768230 .64278804172 7.1401799291 .44388494031 3 s 12.582959822 -.22665857944 2.0532950318 .72781575937 .81237699710 .42995365851 1 s .86158436240E-01 1.0000000000 1 s .32808602463E-01 1.0000000000 5 p 915.40580382 .93147965845E-02 215.74569589 .69502070278E-01 68.281035626 .26966864491 24.554204310 .52795107396 9.1216752643 .34129965230 3 p 4.7044038219 .33885714622 1.7961605516 .56149276341 .65644221949 .23925231251 5 d 67.350616613 .14323284492D-01 19.356485116 .85800499470D-01 6.7732584881 .25432884556 2.4871296493 .40263329463 .85833448363 .39630313852 1 d .25622856705 .23332204650 * ni (12s8p6d)[3s2p2d].3D ni SV.6d.1S # ni (12s8p6d) / [3s2p2d] {633/53/51} # SCF energy is -1506.4549344412 a.u. (virial theorem = 2.000000002) # optimized for d10 state Ni(1S) # A. Schaefer, Feb. 92 * 6 s 70894.460116 .14335878005E-02 10644.981939 .10985612014E-01 2421.9816689 .54487903758E-01 683.78332046 .18960577817 222.50894455 .38437841261 76.653331271 .29517960000 3 s 148.84834742 -.11070146649 17.405999346 .65252457593 7.0984286931 .44573397022 3 s 12.639576841 -.22824788145 2.0134744629 .75829550614 .75572537413 .40302956072 5 p 914.80916984 .94177701435E-02 215.60375999 .70262788711E-01 68.234975437 .27254434016 24.536858285 .53323509134 9.1138655426 .34419873313 3 p 4.6862633290 .34688343717 1.7755532309 .57186986034 .63509117028 .24317493466 5 d 59.962863904 .16871398325D-01 17.081030464 .97470729028D-01 5.9086911015 .27211536822 2.1086291756 .40307240198 .68954996668 .38403523910 1 d .18617745036 .25442880538 * ############################################################################### # atomic SCF calculation of ---> Ni(3F) 14s9p5d <--- # SCF energy is -1506.8127006288 a.u. (virial theorem = 2.000000001) # calculation performed in Oh-symmetry with 3d-occupation t2g**6 eg**2; # derived from wachters 14s9p5d by reoptimization # REF.: a.j.h. wachters, J.C.P. vol. 52, no.3, 1970, p. 1034 # original basis E(3F) = -1506.80665263 a.u. (virial theorem = 1.99997832) # H.Horn, Feb. 1992 ############################################################################### # exponents coefficients # 1s 2s 3s # 389968.01281 .21030632012E-03 .64641468013E-04 .24167609487E-04 # 58453.784749 .16321516975E-02 .49786294319E-03 .18709754418E-03 # 13304.409024 .84816197495E-02 .26343241996E-02 .98337900620E-03 # 3767.7253695 .34584392187E-01 .10729341941E-01 .40528725654E-02 # 1228.8421194 .11278182126 .37529795721E-01 .14073226794E-01 # 443.38855258 .27813578452 .10076262434 .39016106356E-01 # 172.84817127 .42164368657 .21286537612 .83216952047E-01 # 70.767694172 .26973206916 .16987930184 .75839907941E-01 # 21.585574643 .27182015490E-01 -.48616182831 -.28732578237 # 9.0702900069 -.59168081479E-02 -.63006541189 -.51608845979 # 2.5249192881 .18828555799E-02 -.64851267293E-01 .60493385747 # 1.0044374974 -.83824668331E-03 .11465437665E-01 .65125606403 # .12796861139 .19248475452E-03 -.24409420113E-02 .23986303353E-01 # .46455929097E-01 -.92570025116E-04 .11543311004E-02 -.88387930072E-02 # eigenvalue -305.6097805 -37.9068679 -4.8760372 # occupation 2.0000000 2.0000000 2.0000000 # 4s # .49667209149E-05 # .38549657152E-04 # .20187646001E-03 # .83641202254E-03 # .28873135246E-02 # .80909104706E-02 # .17112195676E-01 # .16190305185E-01 # -.63558512255E-01 # -.11569211044 # .16489587932 # .30693183350 # -.58098688885 # -.54628571750 # eigenvalue -.2729261 # occupation 2.0000000 # 2p 3p # 2360.2498773 -.18153571633E-02 -.67316438851E-03 # 559.28741197 -.15024367651E-01 -.55636806170E-02 # 179.95952824 -.73174792998E-01 -.28035784317E-01 # 67.474084694 -.22990534481 -.91008102381E-01 # 27.457296114 -.42822235127 -.18538284316 # 11.678922538 -.36791990829 -.12976936002 # 4.6074382133 -.76393890080E-01 .31138597153 # 1.8653880703 .28052880376E-02 .59048533425 # .69704870434 -.16945093939E-02 .26281554502 # eigenvalue -32.9314426 -3.2668427 # occupation 3 * 2.0000000 3 * 2.0000000 # 3d # 47.093490258 .31248211728E-01 # 13.144128341 .16712538049 # 4.4154788063 .40586818022 # 1.4767288956 .51070932640 # .43712158928 .33672547318 # eigenvalue -.6738402 / -.7515618 # occupation 6 * 2.0000000 2 * 1.0000000 ############################################################################### * #============================== EHT start vectors ============================# $ehtdef definitions= 1 VALENCE(DZ) basis=ni DZ $ehtao * VALENCE(DZ) ehtdata (4d20.14) # SCF energy is -1506.7368630732 a.u. # roothaan a = 35/36 b = 35/36 # 1 s eigenvalue=-.30561629584843D+03 nsaos=8 -.37472330078894D+00-.69308197792322D+00-.35454918301943D-01 .12543427259245D-01 -.44204527428232D-02 .17783172577877D-02-.40820516770012D-03 .19646666422183D-03 2 s eigenvalue=-.37909005403997D+02 nsaos=8 .12465578735651D+00 .36768636771013D+00-.55981835361409D+00-.54505352933864D+00 -.52928379226038D-01 .70128398171152D-02-.15867396135575D-02 .75002152251952D-03 3 s eigenvalue=-.48795454632899D+01 nsaos=8 .47079318713091D-01 .14943512849746D+00-.33458841073325D+00-.47611125873920D+00 .61621222560952D+00 .65922501414641D+00 .23562559396381D-01-.86757475585190D-02 4 s eigenvalue=-.27316053356929D+00 nsaos=8 -.97033650467971D-02-.31136917653002D-01 .73915111150635D-01 .10744501745939D+00 -.16729609044127D+00-.30928570436999D+00 .58753907821973D+00 .53975014707845D+00 1 p eigenvalue=-.32940079186849D+02 nsaos=5 -.85246701471396D-01-.91187898678415D+00 .86966738673619D-01 .38548240910676D-03 .11536312027207D-02 2 p eigenvalue=-.32712974970763D+01 nsaos=5 -.31783479989403D-01-.37575568301142D+00-.27565147302284D+00-.60854884058965D+00 -.29001667988341D+00 1 d eigenvalue=-.68290567072958D+00 nsaos=3 -.49325999085550D+00-.47152258440745D+00-.31338904756179D+00 $end