# RCS ##################################################################### # $Id: sc,v 1.3 1992/08/27 16:30:53 ansgar Exp $ # $Log: sc,v $ # Revision 1.3 1992/08/27 16:30:53 ansgar # Basissatzverweise muessen das Elementsymbol enthalten. # # Revision 1.2 1992/08/14 11:31:45 chris # basissets SVDP, DZDP added # # Revision 1.1 1992/04/28 11:06:57 cd02 # Initial revision # # RCS ##################################################################### $basis # # BASIS SET LIBRARY FOR SCANDIUM # (fully optimized) # ############################################################################### # HF limit : E(2D) = -759.73572 a.u. (C. Froese Fischer, 1977) ############################################################################### # Roothaan parameters for Sc(2D) in symmetry I: # a = 0 b = 0 ############################################################################### # * sc SV # # sc (14s8p5d) / [5s2p2d] {63311/53/41} # optimized for atomic ground state Sc(2D) # SCF energy is -759.6252351669 a.u. (virial theorem = 1.999999997) # H.Horn, Feb. 1992 * 6 s 38956.081804 .39293205858E-02 5849.5733637 .30093221229E-01 1330.8813154 .14890370950 375.55534165 .51464282906 121.87261370 1.0337708070 41.760243729 .77436851627 3 s 81.060633953 -.28318552316 9.2059823972 1.6770806984 3.7063215732 1.2594733678 3 s 5.9888909988 -.77821367493E-02 .97363432378 .25499692745E-01 .42041019223 .16191560820E-01 1 s .59440551913E-01 1.0000000000 1 s .22897806303E-01 1.0000000000 5 p 466.31481262 .19984300385E-01 109.51217097 .14561043072 34.375921827 .54687466223 12.142096955 1.0479006012 4.4336767669 .68894890327 3 p 2.0971291866 .75619214724 .80977606956 1.3178212235 .30834046588 .54312268173 1 d 19.240334928 .27039082144E-01 5.1178995899 .13803684743 1.6554278827 .34869086403 .54016355610 .48594185717 1 d .16211214518 .34374449689 * sc SVP * -> sc SV -> sc P * sc SVDP * -> sc SV -> sc DP * sc DZ # sc (14s9p5d) / [8s5p3d] {62111111/33111/311} # optimized for atomic ground state Sc(2D) # SCF energy is -759.7135729955 a.u. (virial theorem = 2.000000002) # H.Horn, Feb. 1992 * 6 s 224356.94297 .21995956274E-03 33628.706060 .17060418888E-02 7654.0171483 .88815294669E-02 2168.4396566 .36183704997E-01 709.62663857 .11783926752 259.31731327 .28791645141 2 s 102.47803758 .36705138717 41.443139691 .27161995906 1 s 10.201855624 1.0000000000 1 s 4.3044982698 1.0000000000 1 s 1.2219457424 1.0000000000 1 s .49725181441 1.0000000000 1 s .72728077521E-01 1.0000000000 1 s .29393829275E-01 1.0000000000 3 p 1154.9909592 .20102722718E-02 273.70496612 .16305069846E-01 88.069327311 .76527889024E-01 3 p 33.110760026 .23950904039 13.436440751 .43235380227 5.6580984638 .36969429392 1 p 2.2436704314 1.0000000000 1 p .88798004276 1.0000000000 1 p .33282409733 1.0000000000 3 d 19.238524038 .27054664721E-01 5.1173305876 .13813249967 1.6549883906 .34895303019 1 d .54017604591 1.0000000000 1 d .16210625295 1.0000000000 * sc DZP * -> sc DZ -> sc P * sc DZDP * -> sc DZ -> sc DP * sc P # additional p-GTO, steeper one of DP # Ref.: Wachters, JCP, 52 (1970), 1033 * 1 p .089748 1.000000 * sc DP # two additional p-GTOs # Ref.: Wachters, JCP, 52 (1970), 1033 * 1 p .089748 1.000000 1 p .031032 1.000000 * ############################################################################### # atomic SCF calculation of ---> Sc(2D) 14s9p5d <--- # SCF energy is -759.7238100643 a.u. (virial theorem = 1.999999997) # H.Horn, Feb. 1992 # # derived from wachters 14s9p5d by reoptimization # REF.: a.j.h. wachters, J.C.P. vol. 52, no.3, 1970, p. 1034 # original basis E(2D) = -759.72193506 a.u. (virial theorem = 2.000029176) # original contraction 14s9p5d / 8s5p3d (62111111/33111/311) : # E(2D) = -759.70524341 a.u. ############################################################################### # exponents coefficients # 1s 2s 3s # 211727.37728 .21872249387E-03 .64332448954E-04 -.22632010230E-04 # 31737.372216 .16972278314E-02 .49522252448E-03 -.17489463907E-03 # 7223.6363161 .88155692327E-02 .26205956342E-02 -.92096016346E-03 # 2045.6803830 .35881978972E-01 .10646082816E-01 -.37757887780E-02 # 667.12945631 .11643748288 .37090123572E-01 -.13093257466E-01 # 240.55865314 .28410140587 .98294667896E-01 -.35621431441E-01 # 93.622363252 .42249027059 .20474385749 -.75111370930E-01 # 38.151844983 .26071664166 .15624069574 -.64141845795E-01 # 11.254241406 .24706879938E-01 -.48095926251 .25045099353 # 4.5920872112 -.52053487570E-02 -.63088433060 .49783907045 # 1.1863377488 .17928410131E-02 -.63185410763E-01 -.57011085701 # .49472703633 -.91104997897E-03 .14394821644E-01 -.65860048872 # .73249596876E-01 .24334181969E-03 -.34271364948E-02 -.26858566708E-01 # .29645894174E-01 -.12093576529E-03 .16721871346E-02 .99135809544E-02 # eigenvalue -165.8969001 -19.0780965 -2.5653422 # occupation 2.0000000 2.0000000 2.0000000 # 4s # .53573051782E-05 # .41510224671E-04 # .21775627628E-03 # .89763459451E-03 # .30934187034E-02 # .85082739195E-02 # .17769808315E-01 # .15774068899E-01 # -.63497509481E-01 # -.12841643316 # .17670667925 # .37075640227 # -.64080494060 # -.50772439973 # eigenvalue -.2094521 # occupation 2.0000000 # 2p 3p # 1201.4117378 .19644432174E-02 .66343020516E-03 # 284.51664612 .16031261719E-01 .54102671874E-02 # 91.210809340 .76394595191E-01 .26579310897E-01 # 33.966765794 .23317013938 .83469778439E-01 # 13.628333541 .42608238946 .16491323958 # 5.6821161530 .37105480384 .12903750895 # 2.1796906365 .76440432815E-01 -.27315035887 # .87691606299 -.45769652774E-02 -.59924332758 # .33040737566 .16648500480E-02 -.28528712321 # eigenvalue -15.6659817 -1.5727489 # occupation 3 * 2.0000000 3 * 2.0000000 # 3d # 19.238919402 -.27045578503E-01 # 5.1166234805 -.13812700789 # 1.6545587791 -.34894339929 # .53999884734 -.48586407203 # .16203114135 -.34350505279 # eigenvalue -.3412005 # occupation 5 * .2000000 ############################################################################### * #============================== EHT start vectors ============================# $ehtdef definitions= 1 2D(DZ) basis=sc DZ $ehtao * 2D(DZ) ehtdata (4d20.14) # SCF energy is -759.7135729955 a.u. # 1 s eigenvalue=-.16589683256107D+03 nsaos=8 .38314120197369D+00 .68711672857397D+00 .31982212825735D-01-.10643127741797D-01 .39179182614759D-02-.18125096435529D-02 .48564891925240D-03-.24184827544325D-03 2 s eigenvalue=-.19075457745884D+02 nsaos=8 .12186732151124D+00 .34867846826237D+00-.54041120832273D+00-.56032686037017D+00 -.53122104698549D-01 .97428406322990D-02-.23885211560515D-02 .11670467729301D-02 3 s eigenvalue=-.25647622232670D+01 nsaos=8 .43243938572389D-01 .13211549667313D+00-.28502450591426D+00-.46986374625754D+00 .57326614280833D+00 .67146585147558D+00 .26611394915314D-01-.98258290327690D-02 4 s eigenvalue=-.20941844395422D+00 nsaos=8 .10256149699661D-01 .31654240926406D-01-.72092887878543D-01-.12173327967567D+00 .17633282018008D+00 .37487688350889D+00-.64837091034602D+00-.49972665961527D+00 1 p eigenvalue=-.15666732040035D+02 nsaos=5 .93004087620104D-01 .91767941907177D+00 .77144855868585D-01-.30399341258800D-02 .13262140881586D-02 2 p eigenvalue=-.15728195654682D+01 nsaos=5 -.31567923846537D-01-.34198350305010D+00 .26785397292780D+00 .60451985457139D+00 .29011581906601D+00 1 d eigenvalue=-.34140154000383D+00 nsaos=3 .45182895135911D+00 .48586311946988D+00 .34344402760449D+00 $end