# RCS ##################################################################### # $Id: ca,v 1.3 1992/08/27 16:30:53 ansgar Exp $ # $Log: ca,v $ # Revision 1.3 1992/08/27 16:30:53 ansgar # Basissatzverweise muessen das Elementsymbol enthalten. # # Revision 1.2 1992/08/14 11:30:45 chris # basissets SVDP, DZDP added # # Revision 1.1 1992/04/28 11:06:03 cd02 # Initial revision # # RCS ##################################################################### $basis # # BASIS SET LIBRARY FOR CALCIUM # (fully optimized) # ############################################################################### # HF limit : E(1S) = -676.75818 a.u. (C. Froese Fischer, 1977) ############################################################################### # Roothaan parameters for Ca(3P) in symmetry C3v: # a = 1 b = 2 ############################################################################### # * ca SV # ca (14s8p) / [5s2p] {63311/53} # optimized for atomic ground state Ca(1S) # SCF energy is -676.6600696944 a.u. (virial theorem = 2.000000001) # H. Horn, Feb. 92 * 6 s 35138.713929 .39482520740E-02 5276.4111348 .30234243552E-01 1200.4692589 .14952019681 338.71810542 .51597345713 109.85385922 1.0339510296 37.608880299 .76937933526 3 s 73.107977555 -.28268525011 8.2407705688 1.6796092142 3.2959812993 1.2803766016 3 s 5.2341800914 -.76868604561E-02 .84187220515 .25382375978E-01 .36510294029 .16512171511E-01 1 s .51222402884E-01 1.0000000000 1 s .19825111408E-01 1.0000000000 5 p 413.11313893 .20327135354E-01 96.935786224 .14730276362 30.372154659 .54887167322 10.684776830 1.0440659818 3.8821258350 .68653490684 3 p 1.7993016295 .75410246871 .69189056530 1.3409296599 .26364024096 .56391989435 * ca SVP * -> ca SV -> ca P * ca SVDP * -> ca SV -> ca DP * ca DZ # ca (14s9p) / [8s5p] {62111111/33111} # optimized for atomic ground state Ca(1S) # SCF energy is -676.7402559879 a.u. (virial theorem = 1.999999998) # H. Horn, Feb. 92 * 6 s 202698.95519 .22296378333E-03 30382.465915 .17293186572E-02 6915.0833150 .90022631781E-02 1959.0210984 .36669888420E-01 640.93602075 .11940987210 233.97696836 .29182526071 2 s 92.289198312 .40441527991 37.254479906 .29631288855 1 s 9.1319843289 1.0000000000 1 s 3.8177857927 1.0000000000 1 s 1.0493475069 1.0000000000 1 s .42865991519 1.0000000000 1 s .62822638980E-01 1.0000000000 1 s .26016237865E-01 1.0000000000 3 p 1019.7607638 -.20598575277E-02 241.59630759 -.16650079815E-01 77.637012084 -.77764602312E-01 3 p 29.115419425 -.24180561237 11.762593591 -.43257798682 4.9228924219 -.36732481536 1 p 1.9223257245 1.0000000000 1 p .75796196942 1.0000000000 1 p .28430199095 1.0000000000 * ca DZP * -> ca DZ -> ca P * ca DZDP * -> ca DZ -> ca DP * ca P # additional p-GTO, steeper one of DP # Ref.: Wachters, JCP, 52 (1970), 1033 * 1 p .074979 1.000000 * ca DP # two additional p-GTOs # Ref.: Wachters, JCP, 52 (1970), 1033 * 1 p .074979 1.000000 1 p .026927 1.000000 * ca SV.3P # ca (14s10p) / [5s4p] {63311/5311} # 3P state, i.e. [Ar]4s(1)4p(1) # SCF energy is -676.6224552384 a.u. (virial theorem = 2.000000005) # A. Schaefer, Feb. 92 * 6 s 35138.604370 .39837348749E-02 5276.3994055 .30505832352E-01 1200.4677556 .15086181238 338.71754528 .52058926003 109.85043837 1.0432316756 37.607346892 .77621859140 3 s 73.113489509 -.28407835353 8.2384019932 1.6876742467 3.2932359475 1.2851255466 3 s 5.2353278804 -.81591477947E-02 .83938033501 .26744145204E-01 .35995617403 .16832096281E-01 1 s .52500407826E-01 1.0000000000 1 s .22053444538E-01 1.0000000000 5 p 418.52811717 .20417087356E-01 98.226828723 .14827407267 30.790959760 .55519398682 10.844527483 1.0656794846 3.9530250982 .71773226575 3 p 1.8491173472 .72751385720 .74455950264 1.3117142515 .30986916903 .69350048785 1 p .84497700379E-01 1.0000000000 1 p .31257222377E-01 1.0000000000 * ca DZ.3P # ca (14s11p) / [8s7p] {62111111/3311111} # 3P state, i.e. [Ar]4s(1)4p(1) # SCF energy is -676.7016404027 a.u. (virial theorem = 2.000000001) # A. Schaefer, March 92 * 6 s 202710.68988 .22636703292E-03 30384.245500 .17557136054E-02 6915.4631224 .91397098402E-02 1959.1275563 .37229609182E-01 640.96892194 .12123320950 233.98294653 .29629134902 2 s 92.287933884 .41082273341 37.252758641 .30095999434 1 s 9.1337932047 1.0000000000 1 s 3.8190724832 1.0000000000 1 s 1.0516528978 1.0000000000 1 s .43090031483 1.0000000000 1 s .65505942054E-01 1.0000000000 1 s .30343500696E-01 1.0000000000 3 p 1042.2268492 -.20867743078E-02 247.00013502 -.16887961385E-01 79.501385086 -.78908581832E-01 3 p 29.927328445 -.24434764378 12.161562975 -.44262604905 5.1278066635 -.39303170778 1 p 2.0247905313 1.0000000000 1 p .84888129772 1.0000000000 1 p .34201895486 1.0000000000 1 p .81797102534E-01 1.0000000000 1 p .29486269365E-01 1.0000000000 * ############################################################################### # atomic SCF calculation of ---> Ca(1S) 14s9p <--- # SCF energy is -676.7492640727 a.u. (virial theorem = 2.000000000) # derived from wachters 14s9p by reoptimization # REF.: a.j.h. wachters, J.C.P. vol. 52, no.3, 1970, p. 1034 # original basis E(1S) = -676.748600434 a.u. (virial theorem = 1.999992752) # H. Horn, Feb. 92 ############################################################################### # exponents coefficients # 1s 2s 3s # 189993.98682 .22146466278E-03 .64532561461E-04 .22228599761E-04 # 28479.883503 .17184383709E-02 .49665821820E-03 .17170025501E-03 # 6482.2646801 .89242704646E-02 .26284962235E-02 .90454197842E-03 # 1835.7567098 .36305133752E-01 .10669370974E-01 .37035707122E-02 # 598.67644588 .11763348753 .37138912467E-01 .12837858119E-01 # 215.86384156 .28606882433 .98052235298E-01 .34756648471E-01 # 84.003845716 .42261056091 .20343985241 .73032984426E-01 # 34.221763918 .25770650036 .15241236907 .60990215556E-01 # 10.023906644 .23909826828E-01 -.48289356110 -.24299341013 # 4.0553275528 -.49489708133E-02 -.62918025839 -.48696908325 # 1.0196263812 .17155040023E-02 -.61593513254E-01 .56580992208 # .42640708471 -.89098939304E-03 .14791265317E-01 .65511488971 # .63308903284E-01 .24490388971E-03 -.36101009068E-02 .26460634425E-01 # .26268976085E-01 -.12376554551E-03 .17925620353E-02 -.99908498399E-02 # eigenvalue -149.3613693 -16.8210000 -2.2444052 # occupation 2.0000000 2.0000000 2.0000000 # 4s # -.52994299602E-05 # -.41052599481E-04 # -.21538012722E-03 # -.88705178454E-03 # -.30538778228E-02 # -.83648535136E-02 # -.17385185879E-01 # -.15131285913E-01 # .62009715927E-01 # .12590184737 # -.17356795069 # -.37782294488 # .65940784117 # .49049647949 # eigenvalue -.1952625 # occupation 2.0000000 # 2p 3p # 1061.0669784 -.20168850367E-02 -.66062830620E-03 # 251.23519173 -.16401274023E-01 -.53688552337E-02 # 80.468026651 -.77729293065E-01 -.26214819981E-01 # 29.917880954 -.23533100152 -.81580231659E-01 # 11.964293517 -.42659162283 -.15951106165 # 4.9625392836 -.36996018407 -.12589149031 # 1.8850378554 -.75252628536E-01 .26511483330 # .75368473907 .49138131478E-02 .59818229988 # .28363984372 -.16544750820E-02 .29298564627 # eigenvalue -13.6277555 -1.3398417 # occupation 3 * 2.0000000 3 * 2.0000000 ############################################################################### * #============================== EHT start vectors ============================# $ehtdef definitions= 1 1S(DZ) basis=ca DZ $ehtao * 1S(DZ) ehtdata (4d20.14) # SCF energy is -676.7402559879 a.u. # 1 s eigenvalue=-.14936143935251D+03 nsaos=8 .38465362431969D+00 .68614797779809D+00 .31093458646744D-01-.10085047116225D-01 .37079970830732D-02-.17623289192862D-02 .48596319366619D-03-.24604681160411D-03 2 s eigenvalue=-.16818757548728D+02 nsaos=8 .12118411277919D+00 .34485400954225D+00-.53764739934681D+00-.56336935151019D+00 -.52304994751219D-01 .10347985443998D-01-.25818698002991D-02 .12838289508014D-02 3 s eigenvalue=-.22439704960253D+01 nsaos=8 .42093452509417D-01 .12767664326642D+00-.27386876465349D+00-.46182558002983D+00 .56735413812943D+00 .66810336763056D+00 .26207734982958D-01-.98951180244558D-02 4 s eigenvalue=-.19524406319691D+00 nsaos=8 -.10056152871786D-01-.30808436818099D-01 .69689273461936D-01 .11986552528053D+00 -.17281733443066D+00-.38185190296037D+00 .66814844103585D+00 .48125483175530D+00 1 p eigenvalue=-.13628535450378D+02 nsaos=5 .94804148318148D-01 .91889674973308D+00-.74912868618457D-01 .36598415520409D-02 -.13657721146967D-02 2 p eigenvalue=-.13399654223312D+01 nsaos=5 -.31210363952588D-01-.33147398943297D+00-.26374474474065D+00-.60191682717168D+00 -.29471221739157D+00 $end