# RCS ##################################################################### # $Id: co,v 1.3 1992/08/27 16:30:53 ansgar Exp $ # $Log: co,v $ # Revision 1.3 1992/08/27 16:30:53 ansgar # Basissatzverweise muessen das Elementsymbol enthalten. # # Revision 1.2 1992/08/14 13:03:35 chris # basissets SVP, SVDP, DZP, DZDP # # Revision 1.1 1992/04/28 11:06:08 cd02 # Initial revision # # RCS ##################################################################### $basis # # BASIS SET LIBRARY FOR COBALT # (fully optimized) # ############################################################################### # HF limit : E(4F) = -1381.4146 a.u. (C. Froese Fischer, 1977) ############################################################################### # Roothaan parameters for Co(4F) in symmetry Oh: # a = 1 b = 2 ############################################################################### # * co SV # co (14s8p5d) / [5s2p2d] {63311/53/41} # SCF energy is -1381.2013463555 a.u. (virial theorem = 2.000000008) # optimized for atomic ground state Co(4F) # calculation performed in Oh-symmetry with 3d-occupation eg**4 t2g**3; # H.Horn, Feb. 1992 * 6 s 65902.208257 .14284614936E-02 9895.3896027 .10946072783E-01 2251.4305789 .54285953890E-01 635.61097084 .18885179079 206.78820681 .38301634994 71.179242971 .29443551266 3 s 137.77268040 -.10990221736 16.118079243 .64455537395 6.6030327710 .45116787924 3 s 11.479915788 -.22593846910 1.8956426324 .72231409008 .78466232067 .44903812296 1 s .98425774432E-01 1.0000000000 1 s .35945741932E-01 1.0000000000 5 p 843.64358575 .93866097254E-02 198.76386994 .69880208716E-01 62.854963098 .27037070345 22.562842280 .52904786880 8.3713209127 .34357029579 3 p 4.2858719800 .34027999036 1.6508041817 .56693392384 .61834231096 .23617979783 4 d 42.927867612 .28487788365E-01 11.942533053 .15206951283 4.0046495664 .37310913999 1.3413193804 .47549837676 1 d .40015009743 .31346831424 * co SVP * -> co SV -> co P * co SVDP * -> co SV -> co DP * co DZ # co (14s9p5d) / [8s5p3d] {62111111/33111/311} # SCF energy is -1381.3478575032 a.u. (virial theorem = 2.000000000) # optimized for atomic ground state Co(4F) # calculation performed in Oh-symmetry with 3d-occupation eg**4 t2g**3; # H.Horn, Feb. 1992 * 6 s 379411.77461 -.21547910180E-03 56868.934396 -.16714437766E-02 12943.608462 -.87044472982E-02 3667.4532601 -.35496174518E-01 1201.1404591 -.11581023244 440.33919478 -.28374608041 2 s 175.00035297 -.38404172517 71.190981549 -.29545416341 1 s 17.849007924 1.0000000000 1 s 7.7276070252 1.0000000000 1 s 2.3708060829 1.0000000000 1 s .92628271613 1.0000000000 1 s .11908620529 1.0000000000 1 s .43782392241E-01 1.0000000000 3 p 2137.6007768 -.19057939757E-02 506.97292174 -.15678387875E-01 163.87524881 -.75229629993E-01 3 p 62.151898991 -.23369231380 25.632331435 -.43693103212 11.020739027 -.38210863080 1 p 4.6024341479 1.0000000000 1 p 1.8102832176 1.0000000000 1 p .66569223705 1.0000000000 3 d 42.924372777 .29754871320E-01 11.940809601 .15885714484 4.0037210467 .38970617758 1 d 1.3412566852 .49652610549 1 d .40011241880 .32719932754 * co DZP * -> co DZ -> co P * co DZDP * -> co DZ -> co DP * co P # additional p-GTO, steeper one of DP # Ref.: Wachters, JCP, 52 (1970), 1033 * 1 p .141308 1.000000 * co DP # two additional p-GTOs # Ref.: Wachters, JCP, 52 (1970), 1033 * 1 p .141308 1.000000 1 p .043402 1.000000 * ############################################################################### # atomic SCF calculation of ---> Co(4F) 14s9p5d <--- # SCF energy is -1381.3666456175 a.u. (virial theorem = 2.000000000) # calculation performed in Oh-symmetry with 3d-occupation eg**4 t2g**3; # derived from wachters 14s9p5d by reoptimization # REF.: a.j.h. wachters, J.C.P. vol. 52, no.3, 1970, p. 1034 # original basis E(4F) = -1381.36361079 a.u. (virial theorem =2.00003013) # H.Horn, Feb. 1992 ############################################################################### # exponents coefficients # 1s 2s 3s # 361444.04193 -.21103311797E-03 -.64563001362E-04 -.24015639146E-04 # 54178.297737 -.16377686142E-02 -.49723995606E-03 -.18589338784E-03 # 12331.285677 -.85104577509E-02 -.26309966434E-02 -.97718815164E-03 # 3492.1367820 -.34696156651E-01 -.10713371058E-01 -.40254922403E-02 # 1138.9412001 -.11309570711 -.37457654289E-01 -.13975074351E-01 # 410.91540198 -.27864389309 -.10044713786 -.38676063901E-01 # 160.15070128 -.42174555338 -.21191047377 -.82391016849E-01 # 65.525208594 -.26897396756 -.16859929009 -.74720091999E-01 # 19.914949758 -.26971080754E-01 .48501593530 .28325874571 # 8.3471642580 .58619993559E-02 .63050935269 .51543102126 # 2.3098997837 -.18799687383E-02 .64839459493E-01 -.60117515136 # .92345836523 .84836644608E-03 -.11747477403E-01 -.65266271726 # .11970708141 -.19819774874E-03 .25329372999E-02 -.24307350059E-01 # .44043371328E-01 .95736835198E-04 -.12029206009E-02 .89651113828E-02 # eigenvalue -283.0575937 -34.8591867 -4.5145241 # occupation 2.0000000 2.0000000 2.0000000 # 4s # -.50211203156E-05 # -.38967092547E-04 # -.20408345350E-03 # -.84520604800E-03 # -.29168081542E-02 # -.81598747559E-02 # -.17233724243E-01 # -.16230376338E-01 # .63730899839E-01 # .11755763251 # -.16659211845 # -.31398692085 # .58794434536 # .54133320616 # eigenvalue -.2646194 # occupation 2.0000000 # 2p 3p # 2173.9264943 -.18269519766E-02 -.67187337415E-03 # 515.10902465 -.15099501590E-01 -.55456019505E-02 # 165.68415022 -.73382196511E-01 -.27874175514E-01 # 62.078601157 -.22993960722 -.90197132687E-01 # 25.225027644 -.42781052321 -.18332652113 # 10.709087107 -.36862160800 -.13029275948 # 4.2151364027 -.76608581932E-01 .30727803997 # 1.7064342780 .29848043733E-02 .59159253371 # .63855093048 -.16912867391E-02 .26520346571 # eigenvalue -30.1116132 -2.9972986 # occupation 3 * 2.0000000 3 * 2.0000000 # 3d # 42.929075555 .29185256338E-01 # 11.940788503 .15585356444 # 4.0033514478 .38236853545 # 1.3410089929 .48719107036 # .39996080206 .32099533431 # eigenvalue -.6255397 / -.7515618 # occupation 4 * 2.0000000 3 * 1.0000000 ############################################################################### * #============================== EHT start vectors ============================# $ehtdef definitions= 1 VALENCE(DZ) basis=co DZ $ehtao * VALENCE(DZ) ehtdata (4d20.14) # SCF energy is -1381.2410974930 a.u. # 1 s eigenvalue=-.28307236020005D+03 nsaos=8 .37570582249523D+00 .69236545476785D+00-.35110260838677D-01 .12371634084131D-01 -.43792113572645D-02 .17853820889108D-02-.41713232793986D-03 .20167703441074D-03 2 s eigenvalue=-.34870580572438D+02 nsaos=8 -.12439245832017D+00-.36560045376859D+00-.55758765692771D+00-.54662890720729D+00 -.53036508866427D-01 .72445045606935D-02-.16543558073316D-02 .78546716500216D-03 3 s eigenvalue=-.45238526025025D+01 nsaos=8 .46750830242699D-01 .14775196414145D+00 .32953975276641D+00 .47698283999830D+00 -.61266266140158D+00-.66061098275811D+00-.23733117498810D-01 .87380306385697D-02 4 s eigenvalue=-.26527761764716D+00 nsaos=8 -.98191682676747D-02-.31369684720434D-01-.74142239023131D-01-.10981132451963D+00 .16980691275294D+00 .31637025023443D+00-.59775860986876D+00-.53166700942507D+00 1 p eigenvalue=-.30128927239222D+02 nsaos=5 -.86024060843372D-01-.91253062663801D+00 .85913868103401D-01 .10328691301530D-04 .11687828049864D-02 2 p eigenvalue=-.30070645013762D+01 nsaos=5 -.31821575768004D-01-.37285822415545D+00-.27541072782741D+00-.60838067700352D+00 -.28921235129679D+00 1 d eigenvalue=-.64055221022396D+00 nsaos=3 .48723933773715D+00 .47235932735001D+00 .31761060775776D+00 $end