# RCS ##################################################################### # $Id: na,v 1.4 1992/08/27 16:30:53 ansgar Exp $ # $Log: na,v $ # Revision 1.4 1992/08/27 16:30:53 ansgar # Basissatzverweise muessen das Elementsymbol enthalten. # # Revision 1.3 1992/08/14 11:23:12 chris # comments to additional p-GTO # # Revision 1.2 1992/08/12 14:06:26 chris # Polarisationsfunktionen SVP, DZP, TZP # # Revision 1.1 1992/04/28 11:06:44 cd02 # Initial revision # # RCS ##################################################################### $basis # # BASIS SET LIBRARY FOR SODIUM # (fully optimized) # ############################################################################### # HF limit : E(2S) = -161.85891 a.u. (C. Froese Fischer, 1977) ############################################################################### # Roothaan parameters for Na(2S) in symmetry I: # a = 0 b = 0 ############################################################################### # * na SV # na (10s5p) / [4s1p] {5311/5} # Only a factor for splitting the exponent of the 2s-shell in the sz9s5p basis # was optimized. Therefor this is no minimum on the energy surface! # SCF energy is -161.7917031467 a.u. (virial theorem = 1.999692746) # A. Schaefer, Jan. 92 * 5 s 4098.2003908 -.58535911879E-02 616.49374031 -.43647161872E-01 139.96644001 -.19431465884 39.073441051 -.48685065731 11.929847205 -.41881705137 3 s 20.659966030 .85949689854E-01 1.9838860978 -.56359144041 .64836323942 -.51954009048 1 s .52443967404E-01 1.0000000000 1 s .28048160742E-01 1.0000000000 5 p 75.401862017 .154353625324E-01 17.274818978 .997382931840E-01 5.1842347425 .312095939659 1.6601211973 .492956748074 .51232528958 .324203983180 * na SVP * -> na SV -> na P * na DZ # na (11s5p) / [6s2p] {521111/41} # SCF energy is -161.8381829223 a.u. (virial theorem = 2.000000000) # A. Schaefer, Feb. 92 * 5 s 28048.884797 .46752375687E-03 4207.0284406 .36133313466E-02 957.88477766 .18529180011E-01 272.15296475 .71293975062E-01 91.091312119 .19046447410 2 s 38.078679609 .41823582126 20.306999872 .45441713959 1 s 9.2665418351 1.0000000000 1 s 2.2160241629 1.0000000000 1 s .69205019147 1.0000000000 1 s .40524497194E-01 1.0000000000 4 p 75.430599161 .15424950859E-01 17.277911860 .99754770477E-01 5.1829377222 .31216741273 1.6602128738 .49268483296 1 p .51271194274 1.0000000000 * na DZP * -> na DZ -> na P * na TZ # na (12s6p) / [7s2p] {5121111/51} # SCF energy is -161.8519976833 a.u. (virial theorem = 2.000000001) # A. Schaefer, Feb. 92 * 5 s 48876.198147 .30495709844E-03 7327.2863708 .23632832600E-02 1667.4194652 .12268450799E-01 471.58101196 .49625176611E-01 152.93669811 .15949591775 1 s 54.355855466 1.0000000000 2 s 20.765222811 .40072046428 8.3599495733 .18337372711 1 s 2.1480945935 1.0000000000 1 s .68819414237 1.0000000000 1 s .60477104119E-01 1.0000000000 1 s .27134094349E-01 1.0000000000 5 p 137.96254761 .59264627843E-02 32.209105361 .42543992714E-01 9.9746379096 .16644534833 3.4780930022 .36814914529 1.2284371548 .45781035245 1 p .41731936406 1.0000000000 * na TZP * -> na TZ -> na P * na P # additional p-GTO # Ref.: R. Ahlrichs 12.08.92, as steeper s-GTO of SV. # which is optimal for NanClm: C. Ochsenfeld. * 1 p .052 1.00 * na (9s5p)[3s1p] # na (9s5p) / [3s1p] {531/5} # SCF energy is -161.7910249405 a.u. (virial theorem = 2.000000000) # A. Schaefer, Jan. 92 * 5 s 4098.2003908 -.58535911879E-02 616.49374031 -.43647161872E-01 139.96644001 -.19431465884 39.073441051 -.48685065731 11.929847205 -.41881705137 3 s 20.659966030 .85949689854E-01 1.9838860978 -.56359144041 .64836323942 -.51954009048 1 s .38353054998E-01 1.0000000000 5 p 75.401862017 .15435362532E-01 17.274818978 .99738293184E-01 5.1842347425 .31209593966 1.6601211973 .49295674807 .51232528958 .32420398318 * na (10s6p)[6s2p] # na (10s6p) / [6s2p] {511111/51} # SCF energy is -161.8476063847 a.u. (virial theorem = 1.999999991) # H. Horn, Aug. 91 * 5 s 25673.554 .66910449E-03 3850.9281 .51689886E-02 876.39328 .26482628E-01 247.88880 .10242799 80.381955 .29147948 1 s 28.455576 1.0000000 1 s 10.526026 1.0000000 1 s 2.1656291 1.0000000 1 s .68518406 1.0000000 1 s .40691976E-01 1.0000000 5 p 138.08264 .58168546E-02 32.237985 .41758728E-01 9.9847653 .16339925 3.4818053 .36164777 1.2298071 .44996514 1 p .41810309 1.0000000 * na (11s7p)[6s3p] # na (11s7p) / [6s3p] {521111/511} # SCF energy is -161.8508456107 a.u. (virial theorem = 2.000000001) # H. Horn, Sep. 91 * 5 s 28068.246275 .46750860548E-03 4209.8657300 .36133542737E-02 958.50055366 .18530359999E-01 272.32785099 .71298572038E-01 91.159620781 .19046052124 2 s 38.115356790 .41808993984 20.323069715 .45497443240 1 s 9.2700764487 1.0000000000 1 s 2.2175588210 1.0000000000 1 s .69279320092 1.0000000000 1 s .40723005993E-01 1.0000000000 5 p 243.15496602 .23098767711E-02 57.363819091 .17882257242E-01 18.092421670 .79672754573E-01 6.5730214120 .22496194750 2.5202991185 .38993858534 1 p .95911825013 1.0000000000 1 p .35102557367 1.0000000000 * ############################################################################### # atomic SCF calculation of ---> Na(2S) 10s6p (uncontracted) <--- # SCF energy is -161.8483666006 a.u. (virial theorem = 1.999999999) # derived from Huzinaga 10s6p E(2S)=-161.83635 # H. Horn, Aug. 91 ############################################################################### # exponents coefficients # 1s 2s 3s # 23093.884 .68170406E-03 -.16514000E-03 .24530753E-04 # 3464.6435 .52540176E-02 -.13038354E-02 .19559739E-03 # 788.78326 .26841164E-01 -.65269928E-02 .96566817E-03 # 223.38914 .10196903 -.26872855E-01 .40641017E-02 # 72.721683 .27944996 -.76269981E-01 .11276655E-01 # 26.101761 .44875591 -.17744154 .27793239E-01 # 9.9080851 .27545016 -.12508293 .18196647E-01 # 2.1649044 .18072325E-01 .54988179 -.92293506E-01 # .68346452 -.28988301E-02 .58014440 -.20511358 # .40700202E-01 .30773436E-03 .10340070E-01 1.0407786 # eigenvalue -40.4755085 -2.7940930 -.1809482 # occupation 2.0000000 2.0000000 1.0000000 # 2p # 138.09111 .57946482E-02 # 32.239221 .41603460E-01 # 9.9848739 .16279624 # 3.4817739 .36031459 # 1.2298179 .44829306 # .41810340 .23043187 # eigenvalue -1.5158841 # occupation 3 *2.0000000 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> Na(2S) 11s7p (uncontracted) <--- # SCF energy is -161.8542617614 a.u. (virial theorem = 2.000000000) # derived from Huzinaga 11s7p E(2S)=-161.84807 # H. Horn, Sep. 91 ############################################################################### # exponents coefficients # 1s 2s 3s # 31859.183224 .45617517806E-03 -.11152469836E-03 -.16544481076E-04 # 4777.7625020 .35285365987E-02 -.86291913803E-03 -.12779055766E-03 # 1087.3282679 .18161678341E-01 -.44900698916E-02 -.66707612150E-03 # 307.63114781 .71380085319E-01 -.18061607218E-01 -.26775426245E-02 # 99.890644090 .21167614953 -.57914668030E-01 -.86662877354E-02 # 35.542324286 .41560193748 -.13717036258 -.20615880241E-01 # 13.351445613 .37367900573 -.19441064137 -.30463224223E-01 # 4.4475287277 .63146999590E-01 .83051419002E-01 .15180942615E-01 # 1.6809542276 -.56841028754E-02 .60709526592 .10937699810 # .58554262086 .21753555426E-02 .44372098225 .17994503840 # .41053097497E-01 -.15607761444E-03 .59821425875E-02 -1.0455474410 # eigenvalue -40.4770630 -2.7964700 -.1810951 # occupation 2.0000000 2.0000000 1.0000000 # 2p # 243.19632601 .22468576562E-02 # 57.371665115 .17395258146E-01 # 18.099656464 .77459468294E-01 # 6.5735410292 .21905957609 # 2.5196361199 .37921307365 # .96014838772 .39345813146 # .35145491569 .16261304861 # eigenvalue -1.5177071 # occupation 3 *2.0000000 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> Na(2S) 12s9p (uncontracted) <--- # SCF energy is -161.8560302465 a.u. (virial theorem = 2.000000000) # derived from 12s9p = 12s/6s (631111) 9p/5p (42111) from hondo library # default dunning contraction E(2S)=-161.845887 # H. Horn, Sep. 91 ############################################################################### # exponents coefficients # 1s 2s 3s # 31750.425470 .45812798499E-03 -.11197908051E-03 .16986243772E-04 # 4761.4672119 .35435109595E-02 -.86674899680E-03 .13041424038E-03 # 1083.6196769 .18237814694E-01 -.45072902467E-02 .68677821820E-03 # 306.58102322 .71658751250E-01 -.18141617261E-01 .27230850083E-02 # 99.545745039 .21237880480 -.58087954000E-01 .89551850271E-02 # 35.415562424 .41630321737 -.13769173789 .20788038383E-01 # 13.297037596 .37298984542 -.19390473662 .31931212393E-01 # 4.3877653447 .62469718817E-01 .86146494474E-01 -.19189743441E-01 # 1.6747257710 -.62834051269E-02 .60453876152 -.10263032820 # .58860838872 .24443399052E-02 .44130229793 -.19887046894 # .56403979268E-01 -.44490299120E-03 .13030764277E-01 .65590309162 # .23069677076E-01 .24322334822E-03 -.56752903544E-02 .43122935797 # eigenvalue -40.4768559 -2.7963646 -.1820236 # occupation 2.0000000 2.0000000 1.0000000 # 2p # 689.33846531 .37626143712E-03 # 163.41279100 .31915722934E-02 # 52.738292770 .16397815500E-01 # 19.762425029 .59949780869E-01 # 8.1114751500 .15919354327 # 3.4889896380 .29061031382 # 1.5088518755 .36380960871 # .64284707511 .28179497823 # .26046938326 .77747061618E-01 # eigenvalue -1.5176634 # occupation 3 *2.0000000 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> Na 14s9p (uncontracted) <--- # SCF energy is -161.8584370818 a.u. (virial theorem = 2.000000000) # H. Horn, Sep. 91 ############################################################################### # exponents coefficients # 1s 2s 3s # 128983.96170 -.79638839013E-04 .19413892885E-04 -.29255318819E-05 # 19325.397745 -.61835158793E-03 .15149870292E-03 -.22749682169E-04 # 4398.1782277 -.32377123408E-02 .78966419354E-03 -.11920766580E-03 # 1245.5002338 -.13441868300E-01 .33296320243E-02 -.49939037540E-03 # 406.12829947 -.46584429784E-01 .11628704933E-01 -.17615665619E-02 # 146.38046993 -.13280079867 .35321010180E-01 -.53055136117E-02 # 56.770624892 -.29013240439 .84715496329E-01 -.13005627119E-01 # 23.238128393 -.40329747720 .16021234145 -.24479006415E-01 # 9.7383862833 -.24132533217 .13338547708 -.21968016668E-01 # 3.1455878231 -.24444754859E-01 -.25563480594 .47199158659E-01 # 1.2721344880 .32467961441E-02 -.58995610662 .11234500992 # .49609983518 -.13941186909E-02 -.30650212936 .17310957847 # .58570908644E-01 .23898128964E-03 -.61187677032E-02 -.64358022211 # .23344006904E-01 -.12207153065E-03 .22129513600E-02 -.45348249327 # eigenvalue -40.4782393 -2.7968751 -.1820760 # occupation 2.0000000 2.0000000 1.0000000 # 2p # 690.02808061 -.37562228078E-03 # 163.56938429 -.31866976044E-02 # 52.783476894 -.16379003297E-01 # 19.777245383 -.59888023090E-01 # 8.1199829651 -.15895776291 # 3.4924788410 -.29069271221 # 1.5092323157 -.36396529422 # .64335696718 -.28158214473 # .26090569846 -.78033977639E-01 # eigenvalue -1.5180133 # occupation 3 *2.0000000 ############################################################################### * #============================== EHT start vectors ============================# $ehtdef definitions= 1 2S(DZ) basis=na DZ $ehtao * 2S(DZ) ehtdata (4d20.14) # SCF energy is -161.8381829223 a.u. # 1 s eigenvalue=-.40475381391521D+02 nsaos=6 .29977832199510D+00 .57848340531040D+00 .22586019477041D+00 .17084458955652D-01 -.25340301379642D-02 .27585670572030D-03 2 s eigenvalue=-.27922686077224D+01 nsaos=6 -.76942136563634D-01-.21629987895964D+00-.11614035081675D+00 .54332738471076D+00 .59219417665724D+00 .10595056048331D-01 3 s eigenvalue=-.18060873455068D+00 nsaos=6 -.11434003603515D-01-.33328259280829D-01-.16943013060629D-01 .90198882824807D-01 .20674080159426D+00-.10402087230272D+01 1 p eigenvalue=-.15129858927022D+01 nsaos=2 .79262473542202D+00 .32406920288953D+00 $end