# RCS ##################################################################### # $Id: mg,v 1.4 1992/08/27 16:30:53 ansgar Exp $ # $Log: mg,v $ # Revision 1.4 1992/08/27 16:30:53 ansgar # Basissatzverweise muessen das Elementsymbol enthalten. # # Revision 1.3 1992/08/14 11:24:16 chris # basissets DZDP, TZDP added # # Revision 1.2 1992/08/12 14:09:37 chris # Polarisationsfunktionen SVP, DZP, TZP # # Revision 1.1 1992/04/28 11:06:38 cd02 # Initial revision # # RCS ##################################################################### $basis # # BASIS SET LIBRARY FOR MAGNESIUM # (fully optimized) # ############################################################################### # HF limit : E(1S) = -199.61463 a.u. (C. Froese Fischer, 1977) ############################################################################### # Roothaan parameters for Mg(3P) in symmetry C3v: # a = 1 b = 2 ############################################################################### # * mg SV # mg (10s5p) / [4s1p] {5311/5} # SCF energy is -199.53359311668 a.u. (virial theorem = 1.999999999) # A. Schaefer, Jan. 92 * 5 s 4953.8339196 -.57778967498E-02 745.18044154 -.43124761082E-01 169.21604972 -.19268216987 47.300672019 -.48641439116 14.461336973 -.42550894077 3 s 24.768174789 .87956969984E-01 2.4940945349 -.55165058128 .87807584533 -.53443294833 1 s .87212782497E-01 1.0000000000 1 s .33599293780E-01 1.0000000000 5 p 98.053010494 -.14480564601E-01 22.586932277 -.95495750787E-01 6.8391509842 -.30787672651 2.2332843818 -.49936292886 .71606599387 -.31503476213 * mg SVP * -> mg SV -> mg P * mg DZ # mg (11s5p) / [6s2p] {521111/41} # SCF energy is -199.5915911791 a.u. (virial theorem = 2.000000000) # A. Schaefer, Feb. 92 * 5 s 27472.334150 .66060357994E-03 4121.2426211 .50995317115E-02 938.08725539 .26037522158E-01 265.74694894 .99320095208E-01 86.890815391 .27056218981 2 s 31.518085008 .20077751829 12.105011298 .12837397095 1 s 2.6398546036 1 s .90143194859 1 s .10699143095 1 s .40057589468E-01 4 p 98.060506609 .14482401205E-01 22.584713941 .95549793224E-01 6.8377400326 .30796448808 2.2333606339 .49945453511 1 p .71625757083 .31472895581 * mg DZP * -> mg DZ -> mg P * mg DZDP * -> mg DZ -> mg DP * mg TZ # mg (12s6p) / [7s2p] {5121111/51} # SCF energy is -199.6074427183 a.u. (virial theorem = 2.000000000) # A. Schaefer, Feb. 92 * 5 s 58088.349778 .29217969831E-03 8708.1180998 .22644236655E-02 1981.6224182 .11756039870E-01 560.43985997 .47569943176E-01 181.72976108 .15308047897 1 s 64.603335729 1.0000000000 2 s 24.742144670 .39883560596 10.024664716 .18188815212 1 s 2.6947441296 1.0000000000 1 s .91145251920 1.0000000000 1 s .10689673012 1.0000000000 1 s .40091617095E-01 1.0000000000 5 p 179.83372724 .53819769156E-02 42.113096664 .39325751769E-01 13.117353775 .15749044059 4.6229435410 .35940560820 1.6685785801 .45516229985 1 p .58547797230 .21970491588 * mg TZP * -> mg TZ -> mg P * mg TZDP * -> mg TZ -> mg DP * mg P # additional p function # taken from the SV.3p basis set, the steeper p-GTO. * 1 p .18914796195 1.0000000000 * mg DP # two additional p-GTOs # taken from the SV.3p basis set. * 1 p .18914796195 1.0000000000 1 p .53768755187E-01 1.0000000000 * mg SV.3P # mg (10s7p) / [4s3p] {5311/511} # 3P state, i.e. 1s(2)2s(2)2p(2)3s(1)3p(1) # SCF energy is -199.4720044012 a.u. (virial theorem = 2.000000000) # A. Schaefer, Feb. 92 * 5 s 4964.1331917 -.57324228076E-02 746.72601940 -.42788135095E-01 169.56695071 -.19123033024 47.395310151 -.48326094952 14.491641970 -.42396255869 3 s 24.754305965 .87908091759E-01 2.5007568951 -.54427662994 .88156265189 -.52523720057 1 s .10136624132 1.0000000000 1 s .50481068188E-01 1.0000000000 5 p 114.30289954 .11033416920E-01 26.458208140 .74926236289E-01 8.0852283010 .25759237028 2.7020881010 .46052158869 .89729848769 .37053816196 1 p .18914796195 1.0000000000 1 p .53768755187E-01 1.0000000000 * mg DZ.3P # mg (11s7p) / [6s4p] {521111/4111} # 3P state, i.e. 1s(2)2s(2)2p(2)3s(1)3p(1) # SCF energy is -199.5278024856 a.u. (virial theorem = 2.000000000) # A. Schaefer, Feb. 92 * 5 s 27453.814001 .65683303988E-03 4118.4691079 .50703763055E-02 937.45883757 .25887538924E-01 265.57642922 .98728585135E-01 86.849713306 .26877469045 2 s 31.517220998 .19919576032 12.109215944 .12743944966 1 s 2.6479908072 1.0000000000 1 s .90872699226 1.0000000000 1 s .11706142006 1.0000000000 1 s .49080328032E-01 1.0000000000 4 p 116.68754989 .11274385004E-01 27.023386857 .76867752822E-01 8.2682272988 .26626690014 2.7725122056 .48191288070 1 p .92529418909 1.0000000000 1 p .21329470008 1.0000000000 1 p .56330047016E-01 1.0000000000 * mg TZ.3P # mg (12s9p) / [7s5p] {5121111/51111} # 3P state, i.e. 1s(2)2s(2)2p(2)3s(1)3p(1) # SCF energy is -199.5424458184 a.u. (virial theorem = 1.999999999) # A. Schaefer, Feb. 92 * 5 s 58051.884120 .29042891394E-03 8702.6376241 .22508549949E-02 1980.3735347 .11685371788E-01 560.09818941 .47278554307E-01 181.64072472 .15208046719 1 s 64.593283995 1.0000000000 2 s 24.755187585 .39693399883 10.036848853 .18153666988 1 s 2.7009475763 1.0000000000 1 s .91665518464 1.0000000000 1 s .11394358002 1.0000000000 1 s .47282775862E-01 1.0000000000 5 p 357.54178646 .16684938128E-02 84.545200365 .13270256553E-01 26.869515353 .61395470968E-01 9.8692679750 .18549592688 3.8737984311 .35089793585 1 p 1.5371928836 1.0000000000 1 p .60079782268 1.0000000000 1 p .13311778812 1.0000000000 1 p .41813167672E-01 1.0000000000 * ############################################################################### # atomic SCF calculation of ---> Mg(1S) 10s6p (uncontracted) <--- # SCF energy is -199.5951058752 a.u. (virial theorem = 2.000000002) # obtained from Huzinaga 10s6p E(1S)=-199.59249470 by reoptimization # H.Horn, Jan. 92 ############################################################################### # exponents coefficients # 1s 2s 3s # 13319.268468 .16828751222E-02 -.42863519846E-03 -.83054318155E-04 # 2000.0150191 .12897496206E-01 -.32423624411E-02 -.62433781088E-03 # 455.19271653 .63556988410E-01 -.16837403447E-01 -.32796151178E-02 # 128.48673817 .21927847318 -.59976527327E-01 -.11574351165E-01 # 41.351384915 .45663755406 -.16548232935 -.33098506452E-01 # 14.279772945 .37330364873 -.18357494827 -.36524251264E-01 # 2.8668232554 .32686197480E-01 .49897161379 .11279296409 # .96297988135 -.78049169207E-02 .62157549830 .27395492398 # .10862590148 .21462228625E-02 .32044695091E-01 -.56905764650 # .41703479447E-01 -.11068891123E-02 -.13209059260E-01 -.53831305234 # eigenvalue -49.0240689 -3.7643036 -.2526310 # occupation 2.0000000 2.0000000 2.0000000 # 2p # 179.75193336 .53858660729E-02 # 42.093541573 .39349056678E-01 # 13.114082834 .15749274262 # 4.6217644862 .35953874046 # 1.6675481683 .45523442654 # .58511248260 .21948345013 # eigenvalue -2.2796157 # occupation 3 * 2.0000000 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> Mg(3P) 11s7p (uncontracted) <--- # SCF energy is -199.5293790471 a.u. (virial theorem = 1.999999992) # optimized for excited state 3P : 3s^1 4p^1 # ground state energy E(1S)= -199.5984317373 a.u. (virial theorem=1.999971157) # H.Horn, Jan. 92 ############################################################################### # exponents coefficients # 1s 2s 3s # 29132.938654 .63542705743E-03 .15935851812E-03 -.32337137676E-04 # 4370.2966847 .49003825382E-02 .12545326996E-02 -.25705977907E-03 # 994.87879121 .25083217436E-01 .63219461841E-02 -.12779864648E-02 # 281.69050871 .95985840943E-01 .25994352107E-01 -.53705843977E-02 # 91.647568947 .26773470829 .75682099167E-01 -.15312957811E-01 # 32.818648139 .44725143722 .17782475050 -.38110977754E-01 # 12.388082718 .29333549513 .14392791460 -.29228398331E-01 # 2.8157771959 .22237967890E-01 -.51487958481 .12056479147 # .95049339018 -.43825842196E-02 -.60614751047 .29291727116 # .12216652024 .14294140286E-02 -.34936567874E-01 -.49876841199 # .52055320118E-01 -.76353737337E-03 .14050756517E-01 -.60996442737 # eigenvalue -49.0801076 -3.8127947 -.3375738 # occupation 2.0000000 2.0000000 1.0000000 # 2p 3p # 116.66389338 .10959350699E-01 .17810389705E-02 # 27.014357748 .74750919892E-01 .12095558358E-01 # 8.2624508072 .25893603645 .43692323154E-01 # 2.7695296096 .46859278715 .77785959406E-01 # .92354351828 .38690288767 .81517072802E-01 # .21124773773 .44535743753E-01 -.27560442626 # .56076230886E-01 -.71098699660E-02 -.82446975209 # eigenvalue -2.3310958 -.1780012 # occupation 3 * 2.0000000 3 * .3333333 ############################################################################### * #============================== EHT start vectors ============================# $ehtdef definitions= 1 1S(DZ) basis=mg DZ $ehtao * 1S(DZ) ehtdata (4d20.14) # SCF energy is -199.5915911791 a.u. # 1 s eigenvalue=-.49028341455777D+02 nsaos=6 -.38165132823802D+00-.69665884578521D+00-.20105821126281D-01 .41086325086304D-02 -.11275228322960D-02 .56467909935498D-03 2 s eigenvalue=-.37638789858305D+01 nsaos=6 -.10389284127519D+00-.29861991388622D+00 .55197103989448D+00 .56619670408412D+00 .23866638987237D-01-.93684255059239D-02 3 s eigenvalue=-.25243474608446D+00 nsaos=6 -.20081829373325D-01-.59554317260324D-01 .12872963211651D+00 .26042675641024D+00 -.60207378973870D+00-.51066358607355D+00 1 p eigenvalue=-.22777762356903D+01 nsaos=2 .79470959620810D+00 .31472895598934D+00 $end