# RCS ##################################################################### # $Id: o,v 1.5 1992/10/08 15:19:01 ansgar Exp $ # $Log: o,v $ # Revision 1.5 1992/10/08 15:19:01 ansgar # basis 'o (13s8p)[8s5p]' added # # Revision 1.4 1992/08/27 16:30:53 ansgar # Basissatzverweise muessen das Elementsymbol enthalten. # # Revision 1.3 1992/08/14 11:20:45 chris # comments to additional d-GTO # # Revision 1.2 1992/08/12 14:00:49 chris # Polarisationsfunktionen SVP, DZP, TZP # # Revision 1.1 1992/04/28 11:06:52 cd02 # Initial revision # # RCS ##################################################################### $basis # # BASIS SET LIBRARY FOR OXYGEN # (fully optimized) # ############################################################################### # HF limit : E(3P) = -74.809398 a.u. (C. Froese Fischer, 1977) ############################################################################### # Roothaan parameters for O(3P) in symmetry I: # a = 15/16 b = 9/8 ############################################################################### # * o SV # o (7s4p) / [3s2p] {511/31} # SCF energy is -74.71374601625 a.u. (virial theorem = 2.000000000) # A. Schaefer, Jan. 92 * 5 s 2266.1767785 -.53431809926E-02 340.87010191 -.39890039230E-01 77.363135167 -.17853911985 21.479644940 -.46427684959 6.6589433124 -.44309745172 1 s .80975975668 1.0000000000 1 s .25530772234 1.0000000000 3 p 17.721504317 .43394573193E-01 3.8635505440 .23094120765 1.0480920883 .51375311064 1 p .27641544411 1.0000000000 * o SVP * -> o SV -> o P * o DZ # o (8s4p) / [4s2p] {5111/31} # SCF energy is -74.7737321990 a.u. (virial theorem = 2.000000000) # H. Horn, Aug. 91 * 5 s 6773.3747 .17266130E-02 1016.7970 .13246484E-01 231.26738 .66026157E-01 65.008454 .23528361 20.499808 .54976236 1 s 6.7160664 1.0000000 1 s 1.1471572 1.0000000 1 s .33423251 1.0000000 3 p 17.694264 .43590224E-01 3.8536027 .23178087 1.0467465 .51455969 1 p .27586043 1.0000000 * o DZP * -> o DZ -> o P * o TZ # o (10s6p) / [6s3p] {511111/311} # SCF energy is -74.8062891051 a.u. (virial theorem = 2.000000000) # H. Horn, Aug. 91 * 5 s 15902.647459 .51499803703E-03 2384.9537829 .39819764428E-02 542.71957182 .20476971922E-01 153.40407874 .80262367915E-01 49.545716140 .23766839947 1 s 17.339649897 1.0000000000 1 s 6.3303355272 1.0000000000 1 s 1.6995882201 1.0000000000 1 s .68954491271 1.0000000000 1 s .23936028181 1.0000000000 4 p 63.270524011 .60709205960E-02 14.623312295 .41947688723E-01 4.4489518003 .16156883988 1.5281513180 .35682779292 1 p .52997315870 1.0000000000 1 p .17509445998 1.0000000000 * o TZP * -> o TZ -> o P * o P # additional d-GTO # Ref.: R. Ahlrichs 12.08.92 * 1 d 1.20 1.00 * o (9s5p)[5s3p] # o (9s5p) / [5s3p] {51111/311} # SCF energy is -74.8006908746 a.u. (virial theorem = 2.000000000) # H. Horn, Aug. 91 * 5 s 12893.591 .68925425E-03 1934.0944 .53219137E-02 440.17272 .27204986E-01 124.50256 .10440289 40.348992 .29167338 1 s 14.272049 1.0000000 1 s 5.2801975 1.0000000 1 s 1.0132723 1.0000000 1 s .30289806 1.0000000 3 p 34.496525 .15918063E-01 7.7566556 .99747619E-01 2.2820825 .31049198 1 p .71692873 1.0000000 1 p .21462061 1.0000000 * o (11s7p)[6s4p] # o (11s7p) / [6s4p] {611111/4111} # SCF energy is -74.8080601330 a.u. (virial theorem = 1.999999993) # H. Horn, Sep. 91 * 6 s 37657.263973 .19937588976E-03 5643.8432204 .15467736089E-02 1284.3737405 .80624718411E-02 363.42058871 .33054021937E-01 117.98037486 .11064455748 41.772358191 .29262864971 1 s 15.491003049 1.0000000000 1 s 5.8508422664 1.0000000000 1 s 1.5086020933 1.0000000000 1 s .61501417597 1.0000000000 1 s .22326602511 1.0000000000 4 p 111.52606878 .23837946851E-02 26.204597527 .17836357878E-01 8.1549873839 .77215526527E-01 2.9191673841 .21704710812 1 p 1.1041777354 1.0000000000 1 p .41351565519 1.0000000000 1 p .14812842793 1.0000000000 * o (13s8p)[8s5p] # o (13s8p) / [8s5p] {61111111/41111} # SCF energy is -74.8091962776 a.u. (virial theorem = 1.999999998) # A. Schaefer, Oct. 92 * 6 s 125915.61442 .38964498551E-04 18852.624840 .30296823105E-03 4289.0658708 .15904065057E-02 1214.2628862 .66652193185E-02 395.78286575 .23685471201E-01 142.57270426 .72165204577E-01 1 s 55.275892588 1.0000000000 1 s 22.654506702 1.0000000000 1 s 9.7161217805 1.0000000000 1 s 4.2513578184 1.0000000000 1 s 1.3698362649 1.0000000000 1 s .53317857224 1.0000000000 1 s .20130266783 1.0000000000 4 p 191.09994222 .85671595441E-03 45.213723218 .68356634543E-02 14.349887975 .31913523008E-01 5.2421108385 .10436355617 1 p 2.0791956302 1.0000000000 1 p .84269715420 1.0000000000 1 p .33611512725 1.0000000000 1 p .12863218344 1.0000000000 * ############################################################################### # atomic SCF calculation of ---> O(3P) 7s4p <--- # SCF energy is -74.7665645644 a.u. (virial theorem = 1.999999999) # A. Schaefer, Jan. 92 ############################################################################### # exponents coefficients # 1s 2s # 2327.9167817 .52968602726E-02 .11945376818E-02 # 350.15724053 .39492665121E-01 .92244716234E-02 # 79.499727983 .17688010693 .42150138501E-01 # 22.089099371 .45777158380 .13715045156 # 6.8079715288 .44701606563 .19367856294 # 1.0583099799 .36099406706E-01 -.51538373776 # .31796760408 -.90904713588E-02 -.60949524997 # eigenvalue -20.6560873 -1.2381752 # occupation 2.0000000 2.0000000 # 2p # 17.686778907 .43041934700E-01 # 3.8524774086 .22891435346 # 1.0457986070 .50847411729 # .27544922915 .46068091731 # eigenvalue -.6225381 # occupation 3 * 1.3333333 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> O(3P) 8s4p (uncontracted) <--- # SCF energy is -74.7817476656 a.u. (virial theorem = 1.999999999) # derived from Huzinaga 8s4p E(3P)=-74.781538 # H. Horn, Aug. 91 ############################################################################### # exponents coefficients # 1s 2s # 5573.3627 .17913105E-02 .41022263E-03 # 836.99227 .13709291E-01 .30815880E-02 # 190.49926 .67154618E-01 .16031590E-01 # 53.715301 .22792088 .55343587E-01 # 17.207734 .46295854 .15164461 # 5.9010336 .36132648 .16023081 # 1.0378736 .24440506E-01 -.53896370 # .30935902 -.52168309E-02 -.59042102 # eigenvalue -20.6638055 -1.2386196 # occupation 2.0000000 2.0000000 # 2p # 17.688681 .43041397E-01 # 3.8533398 .22890844 # 1.0459322 .50861920 # .27538680 .46058017 # eigenvalue -.6228461 # occupation 3 *1.3333333 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> O(3P) 9s5p (uncontracted) <--- # SCF energy is -74.8009952463 a.u. (virial theorem = 2.000000000) # derived from Huzinaga 9s5p E(3P)=-74.800574 # H. Horn, Aug. 91 ############################################################################### # exponents coefficients # 1s 2s # 11852.489 -.70062542E-03 -.15746708E-03 # 1778.2376 -.53979071E-02 -.12464543E-02 # 404.86597 -.27528020E-01 -.61987459E-02 # 114.65683 -.10399287 -.25508695E-01 # 37.279031 -.28195736 -.70617253E-01 # 13.334415 -.44930328 -.16521197 # 5.0384758 -.27260162 -.11797811 # 1.0135996 -.15559140E-01 .55738473 # .30249599 .26084789E-02 .57284834 # eigenvalue -20.6664421 -1.2416470 # occupation 2.0000000 2.0000000 # 2p # 34.493314 -.15903037E-01 # 7.7561941 -.99648145E-01 # 2.2819743 -.31016678 # .71690994 -.49039429 # .21460966 -.33727732 # eigenvalue -.6289582 # occupation 3 *1.3333333 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> O(3P) 10s6p (uncontracted) <--- # SCF energy is -74.8065779680 a.u. (virial theorem = 2.000000000) # derived from Huzinaga 10s6p E(3P)=-74.806322 # recommended contraction (Huzinaga) : 10s/6s (511111) 6p/3p (411) # H. Horn, Aug. 91 ############################################################################### # exponents coefficients # 1s 2s # 14991.723 .52249575E-03 -.11848977E-03 # 2248.4826 .40374612E-02 -.91983601E-03 # 511.71339 .20719850E-01 -.47451771E-02 # 144.74257 .80507419E-01 -.19058925E-01 # 46.915437 .23253151 -.58987354E-01 # 16.604417 .43302217 -.13700408 # 6.1647931 .34753093 -.17456573 # 1.7274919 .41826199E-01 .16766944 # .68000309 -.82132113E-02 .60302050 # .23657026 .23972506E-02 .37285173 # eigenvalue -20.6674790 -1.2437310 # occupation 2.0000000 2.0000000 # 2p # 63.272897 .60684128E-02 # 14.623325 .41937243E-01 # 4.4489426 .16150339 # 1.5282783 .35668783 # .52999141 .44771744 # .17507949 .24503366 # eigenvalue -.6311693 # occupation 3 *1.3333333 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> O(3P) 11s7p (uncontracted) <--- # SCF energy is -74.8084940978 a.u. (virial theorem = 2.000000000) # derived from Huzinaga 11s7p E(3P)=-74.808190 # recommended contraction (Huzinaga) : 11s/6s (611111) 7p/4p (4111) # H. Horn, Sep. 91 ############################################################################### # exponents coefficients # 1s 2s # 31513.387 .20675594E-03 -.47017278E-04 # 4723.6215 .16035650E-02 -.36300903E-03 # 1075.0497 .83351636E-02 -.19103702E-02 # 304.35658 .33882646E-01 -.77855275E-02 # 99.110958 .11003865 -.26653235E-01 # 35.514494 .27039864 -.70482739E-01 # 13.589431 .42478876 -.14669763 # 5.3671979 .28207799 -.14713932 # 1.5207608 .27027644E-01 .24601245 # .59596315 -.51631557E-02 .59318207 # .21724940 .16487881E-02 .31087688 # eigenvalue -20.6682476 -1.2441071 # occupation 2.0000000 2.0000000 # 2p # 111.54083 .23760396E-02 # 26.206626 .17779733E-01 # 8.1558175 .76975829E-01 # 2.9192077 .21638108 # 1.1043409 .37480569 # .41359128 .39512576 # .14811770 .17797466 # eigenvalue -.6316727 # occupation 3 *1.3333333 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> O(3P) 13s9p (uncontracted) <--- # SCF energy is -74.8092645485 a.u. (virial theorem = 2.000000000) # H. Horn, Sep. 91 ############################################################################### # exponents coefficients # 1s 2s # 117956.42999 .39774548428E-04 .90410581147E-05 # 17669.287999 .30915387064E-03 .69951660648E-04 # 4021.2265001 .16211513974E-02 .36983114976E-03 # 1138.8877998 .67868890594E-02 .15394474398E-02 # 371.49205000 .24006936978E-01 .55694350028E-02 # 134.06456003 .72445446159E-01 .17003219806E-01 # 52.183088004 .17884121674 .45592967325E-01 # 21.513704004 .33020125680 .94226391400E-01 # 9.2948187011 .36667686540 .15455126115 # 4.1053928004 .16295902003 .83350155628E-01 # 1.3579258002 .11219534385E-01 -.31784066858 # .52851143999 -.82837221769E-03 -.57736920272 # .20008861001 .50401454686E-03 -.25663402738 # eigenvalue -20.6685854 -1.2442669 # occupation 2.0000000 2.0000000 # 2p # 320.17510998 .39309111571E-03 # 75.897509995 .32838404104E-02 # 24.402737002 .16365954388E-01 # 9.0561978010 .58317078434E-01 # 3.6778342005 .15419883499 # 1.5665478002 .28387913472 # .66994431015 .35973202386 # .28165237008 .29196129760 # .11396168003 .94963584146E-01 # eigenvalue -.6318654 # occupation 3 * 1.3333333 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> O(3P) 15s10p <--- # SCF energy is -74.8093692055 a.u. (virial theorem = 2.000000000) # A. Schaefer, Apr. 92 ############################################################################### # exponents coefficients # 1s 2s # 314091.12993 .11701493966E-04 .26540028603E-05 # 47032.238780 .90984439116E-04 .20653050380E-04 # 10702.418098 .47829943458E-03 .10850496820E-03 # 3030.9871199 .20149866862E-02 .45837297636E-03 # 988.63748919 .72765931357E-02 .16590078462E-02 # 356.81400701 .23138489422E-01 .53418913644E-02 # 139.07035392 .64682571756E-01 .15266816788E-01 # 57.525327569 .15358022178 .38421222005E-01 # 24.892628576 .28814839106 .80738537963E-01 # 11.145154872 .36435254120 .13519688898 # 5.0575108369 .22085950122 .12728218337 # 2.0440994896 .30609422750E-01 -.98920828010E-01 # .92440583567 -.17700936942E-02 -.42647791837 # .39521927972 .14432101206E-02 -.47789742547 # .16547550212 -.16379505332E-03 -.15140035903 # eigenvalue -20.6686400 -1.2443067 # occupation 2.0000000 2.0000000 # 2p # 525.58303292 .16666394497E-03 # 124.58435637 .14337514745E-02 # 40.331274800 .75508663680E-02 # 15.176381649 .28600611291E-01 # 6.2453445166 .84341067513E-01 # 2.7331146102 .18737470935 # 1.2275187448 .29790480751 # .54934948776 .33862791488 # .24184172107 .24730316384 # .10252701290 .70065915810E-01 # eigenvalue -.6318979 # occupation 3 * 1.3333333 ############################################################################### * #============================== EHT start vectors ============================# $ehtdef definitions= 1 3P(DZ) basis=o DZ $ehtao * 3P(DZ) ehtdata (4d20.14) # SCF energy is -74.7737321990 a.u. # 1 s eigenvalue=-.20665489656199D+02 nsaos=4 .63772666314986D+00 .42526453303986D+00 .38154043643053D-01-.88857956254846D-02 2 s eigenvalue=-.12349138129068D+01 nsaos=4 -.16821452221095D+00-.21028350893935D+00 .47924385737090D+00 .65440628964386D+00 1 p eigenvalue=-.62276862957683D+00 nsaos=2 .68588761021160D+00 .46085975800418D+00 $end