# RCS ##################################################################### # $Id: kr,v 1.3 1992/08/27 16:30:53 ansgar Exp $ # $Log: kr,v $ # Revision 1.3 1992/08/27 16:30:53 ansgar # Basissatzverweise muessen das Elementsymbol enthalten. # # Revision 1.2 1992/08/14 13:09:31 chris # basissets SVP, DZP # # Revision 1.1 1992/04/28 11:06:32 cd02 # Initial revision # # RCS ##################################################################### $basis # # BASIS SET LIBRARY FOR KRYPTON # (fully optimized) # ############################################################################### # HF limit : E(1S) = -2752.0550 a.u. (C. Froese Fischer, 1977) ############################################################################### # * kr SV # kr (14s10p5d) / [5s4p2d] {63311/5311/41} # SCF energy is -2751.6619907725 a.u. (virial theorem = 2.000000003) * 6 s 120165.64875 .14294234496E-02 18042.500169 .10959597020E-01 4105.1800388 .54479647470E-01 1159.4447248 .19081239122 378.13810346 .39140445949 130.67610045 .31007346689 3 s 250.96373353 -.11258604011 30.265930380 .64816322524 12.668110757 .44240238994 3 s 22.697940101 -.22391964908 3.8673017398 .74060953026 1.8013706671 .40803658445 1 s .40308639136 1.0000000000 1 s .15170527749 1.0000000000 5 p 1668.5736623 .86215009803E-02 394.13862798 .65665506884E-01 125.46644854 .26366576697 45.704992729 .53867658574 17.270133229 .36865167502 3 p 9.2699487770 .34346189015 3.8364617719 .57784776196 1.6467163312 .23075615197 1 p .61479686489 1.0000000000 1 p .18319467414 1.0000000000 4 d 115.55868603 .21945485333D-01 33.477985864 .13211212879 11.834450207 .36333306964 4.3408254894 .49300484446 1 d 1.5079273157 .26676858913 * kr SVP * -> kr SV -> kr P * kr DZ # kr (14s11p5d) / [8s6p2d] {62111111/331211/41} # optimized for atomic ground state Kr(1S) # SCF energy is -2751.9286711260 a.u. (virial theorem = 1.999999999) # H.Horn, Feb. 1992 * 6 s 684221.99700 .20938881047E-03 102555.20043 .16243059281E-02 23342.393775 .84608205581E-02 6615.0835507 .34516931725E-01 2169.3438677 .11254581180 799.69607957 .27450858880 2 s 321.18212105 .33928755318 131.90111670 .27359932213 1 s 33.536473012 1.0000000000 1 s 14.969888552 1.0000000000 1 s 5.3755395083 1.0000000000 1 s 2.2858479626 1.0000000000 1 s .48690237132 1.0000000000 1 s .18641011710 1.0000000000 3 p 4128.6993199 -.15636044631E-02 980.47534405 -.12961443065E-01 319.40135820 -.62464453956E-01 3 p 123.36181040 -.21245676823 52.362318744 -.40604315810 23.335425093 -.37652208104 1 p 10.340745051 1.0000000000 2 p 4.4694078019 .55671930670 1.9177854904 .30604453289 1 p .61259063615 1.0000000000 1 p .18236405019 1.0000000000 4 d 115.56236667 .21944058194E-01 33.477247149 .13211460240 11.834799736 .36327650298 4.3415492653 .49302860092 1 d 1.5081356984 1.0000000000 * kr DZP * -> kr DZ -> kr P * kr P # additional d-GTO # Ref.: PSD 16 (Huzinaga), p. 23 * 1 d .443 1.000 * kr (14s11p5d)[8s6p2d] # kr (14s11p5d) / [8s6p2d] {62111111/611111/41} # optimized for atomic ground state Kr(1S) # SCF energy is -2751.9082686186 a.u. (virial theorem = 2.000000000) # H.Horn, Feb. 1992 * 6 s 684181.61414 .20842211969E-03 102549.15226 .16168061095E-02 23341.021942 .84217496643E-02 6614.6958881 .34357444055E-01 2169.2240088 .11202399038 799.66348026 .27322439955 2 s 321.17748870 .33871323830 131.90183348 .27314077026 1 s 33.537694812 1.0000000000 1 s 14.971413121 1.0000000000 1 s 5.3794374653 1.0000000000 1 s 2.2866996088 1.0000000000 1 s .48428506860 1.0000000000 1 s .18538578092 1.0000000000 6 p 4441.8786846 -.14121091131E-02 1052.8396955 -.11843955728E-01 339.64676644 -.59420941333E-01 127.96734037 -.19583580943 52.576303514 -.39163098946 22.621402937 -.35659000040 1 p 9.4394116184 1.0000000000 1 p 3.9282865359 1.0000000000 1 p 1.6617769412 1.0000000000 1 p .52287996919 1.0000000000 1 p .16294553899 1.0000000000 4 d 115.54891022 .21949797036E-01 33.474776188 .13214214647 11.833103880 .36337319226 4.3407081151 .49295841406 1 d 1.5079383956 1.0000000000 * ############################################################################### # atomic SCF calculation of ---> Kr(1S) 14s11p5d <--- # SCF energy is -2751.9698549850 a.u. (virial theorem = 2.000000000) # H.Horn, Feb.1992 ############################################################################### # exponents coefficients # 1s 2s 3s # 681282.00272 .19696606157E-03 .62175956882E-04 .24918905299E-04 # 102115.77626 .15288270031E-02 .47945741653E-03 .19280843429E-03 # 23241.668898 .79507727627E-02 .25343021222E-02 .10149904720E-02 # 6581.5831219 .32495681098E-01 .10364174093E-01 .41859032702E-02 # 2146.3415911 .10672649605 .36352570073E-01 .14646343396E-01 # 774.32061688 .26757123033 .99374468040E-01 .41107303074E-01 # 301.66647337 .42018311617 .21406128053 .90395680654E-01 # 123.41086208 .28579770590 .18831638728 .89061123219E-01 # 38.567415357 .32245213599E-01 -.45838543043 -.29357474182 # 16.637315738 -.76824485647E-02 -.64656355558 -.57596791740 # 5.1987823898 .29391184503E-02 -.85656645981E-01 .49686303020 # 2.2948059971 -.14661728808E-02 .15611917311E-01 .76168576103 # .48520923112 .41440663480E-03 -.36488876924E-02 .45325850354E-01 # .18626850957 -.17200025159E-03 .15188090373E-02 -.10771870609E-01 # eigenvalue -520.1568748 -69.8936596 -10.8401409 # occupation 2.0000000 2.0000000 2.0000000 # 4s # -.79309349238E-05 # -.61372710110E-04 # -.32306539645E-03 # -.13330356468E-02 # -.46672837736E-02 # -.13135318325E-01 # -.29034298735E-01 # -.29016931643E-01 # .10026737624 # .21038131837 # -.23325015254 # -.55464752450 # .69695920033 # .54080890526 # eigenvalue -1.1483527 # occupation 2.0000000 # 2p 3p 4p # 4474.5238177 -.15193981717E-02 -.62074615869E-03 -.17008881733E-03 # 1060.6314864 -.12741495821E-01 -.52207773480E-02 -.14063436809E-02 # 342.22126652 -.63643572159E-01 -.26845085700E-01 -.73959280496E-02 # 129.00175926 -.20856019116 -.91580700489E-01 -.24825004184E-01 # 53.088004799 -.41224388474 -.19681693855 -.55715537403E-01 # 22.959584295 -.38781518373 -.16347779525 -.41214055451E-01 # 9.5073047182 -.10038313893 .27382095157 .87606031205E-01 # 4.0830444475 .25080423322E-02 .59816137798 .24405943177 # 1.7504367910 -.27139522684E-02 .27504307639 .29498801959E-01 # .52918823591 .69775947084E-03 .12770118177E-01 -.60123071057 # .16436861589 -.21074024242E-03 -.10133988704E-02 -.52547878960 # eigenvalue -63.0011463 -8.3229134 -.5195703 # occupation 3 * 2.0000000 3 * 2.0000000 3 * 2.0000000 # 3d # 115.52544538 -.21955693291E-01 # 33.465230785 -.13216230253 # 11.830434062 -.36334948608 # 4.3397557572 -.49295848623 # 1.5075177526 -.26675444049 # eigenvalue -3.8115953 # occupation 5 * 2.0000000 ############################################################################### * #============================== EHT start vectors ============================# $ehtdef definitions= 1 1S(DZ) basis=kr DZ $ehtao * 1S(DZ) ehtdata (4d20.14) # SCF energy is -2751.9286711260 a.u. # 1 s eigenvalue=-.52015312537666D+03 nsaos=8 .36933635144058D+00 .69581158548288D+00 .40432822261984D-01-.16670485002370D-01 .71472877778366D-02-.31190613223773D-02 .88558963030780D-03-.36646035753636D-03 2 s eigenvalue=-.69882264742765D+02 nsaos=8 .12626988500078D+00 .37964554058455D+00-.56055301113758D+00-.53627243024398D+00 -.64377625403984D-01 .70165342898761D-02-.17669844545206D-02 .75248080491130D-03 3 s eigenvalue=-.10836105147812D+02 nsaos=8 .51103769648310D-01 .16584295302989D+00-.36737874032986D+00-.51992984334396D+00 .52668706016176D+00 .76434201724688D+00 .43736366659500D-01-.10112690443961D-01 4 s eigenvalue=-.11458450497054D+01 nsaos=8 -.16274912581721D-01-.53443432178711D-01 .12615887905400D+00 .19243086280554D+00 -.24409141119252D+00-.55796644219564D+00 .69605072579693D+00 .54339201700719D+00 1 p eigenvalue=-.63000574281761D+02 nsaos=6 -.80755993885542D-01-.89508049113075D+00 .10941987401834D+00 .39818448847773D-02 -.28899994007849D-03 .74975747023333D-04 2 p eigenvalue=-.83214809593102D+01 nsaos=6 .33203135310173D-01 .41097823314428D+00 .22617285713993D+00 .87507030402421D+00 .21102193884758D-01-.17452052098083D-02 3 p eigenvalue=-.51687272108885D+00 nsaos=6 -.89797656834538D-02-.11319300281914D+00-.82346208462342D-01-.30804810764928D+00 .55857398768575D+00 .60271854618338D+00 1 d eigenvalue=-.38104800526990D+01 nsaos=2 .84960685169643D+00 .26677586912916D+00 $end