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# 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 
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Modified: Thu Sep 24 14:28:34 1998 GMT
Page accessed 4184 times since Fri Jun 4 17:59:38 1999 GMT