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# RCS #####################################################################
# $Id: mn,v 1.3 1992/08/27 16:30:53 ansgar Exp $  
# $Log: mn,v $
# Revision 1.3  1992/08/27  16:30:53  ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.2  1992/08/14  13:02:07  chris
# basissets SVP, SVDP, DZP, DZDP
#
# Revision 1.1  1992/04/28  11:06:40  cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
#                   BASIS SET LIBRARY FOR MANGANESE
#                          (fully optimized)
#
###############################################################################
#       HF limit : E(6S) = -1149.8662 a.u. (C. Froese Fischer, 1977)
###############################################################################
#       Roothaan parameters for Mn(6S) in symmetry I:
#        a = 1      b = 2
###############################################################################
#
*
mn SV
# mn    (14s8p5d) / [5s2p2d]     {63311/53/41}
# SCF energy is    -1149.6942409653 a.u. (virial theorem =  2.000000000)
# optimized for atomic ground state Mn(6S)
# derived from  mn 13s8p5d by adding one steep s function to the '5s' block
# and full optimization;
# H.Horn, Jan. 1992
*
   6  s
  56137.009037      .14321304702E-02
  8429.2063943      .10972509162E-01
  1917.8277233      .54382468712E-01
  541.36230198      .18884335129
  176.00069142      .38198025054
  60.500477010      .29156772596
   3  s
  117.17282882     -.10933661328
  13.596973368      .64305039431
  5.5483996341      .45848970584
   3  s
  9.4662853530     -.22538977259
  1.5595006070      .72307758657
  .65230205868      .45300721536
   1  s
  .84003734475E-01  1.0000000000
   1  s
  .31256098581E-01  1.0000000000
   5  p
  706.00497535      .95055518167E-02
  166.19728820      .70356271142E-01
  52.452061906      .27005556982
  18.746932862      .52574344602
  6.9282991622      .34254033223
   3  p
  3.4772204938      .33994073736
  1.3406906449      .57203836254
  .50498803038      .23847605831
   4  d
  35.423264935      .26985304111E-01
  9.7814221451      .14383458648
  3.2673488767      .36418958377
  1.1026472189      .48152670661
   1  d
  .33743205934      .31458754360
*
mn SVP
*
-> mn SV
-> mn P
*
mn SVDP
*
-> mn SV
-> mn DP
*
mn DZ
# mn    (14s9p5d) / [8s5p3d]     {62111111/33111/311}
# SCF energy is    -1149.8197211745 a.u. (virial theorem =  2.000000002)
# H.Horn, Jan. 1992
*
   6  s
  323081.74475     -.21859070020E-03
  48425.987147     -.16955363594E-02
  11021.928421     -.88290480374E-02
  3122.8651683     -.35993860594E-01
  1022.5702211     -.11736441426
  374.56667732     -.28725942760
   2  s
  148.65013953     -.38025987789
  60.379056785     -.28945410868
   1  s
  15.061289037      1.0000000000
   1  s
  6.4827687206      1.0000000000
   1  s
  1.9535131494      1.0000000000
   1  s
  .77017850250      1.0000000000
   1  s
  .10192025361      1.0000000000
   1  s
  .38619748377E-01  1.0000000000
   3  p
  1777.8786824     -.19331617534E-02
  421.57754180     -.15844007165E-01
  136.11333999     -.75568981168E-01
   3  p
  51.506778634     -.23597435106
  21.153225441     -.43718791573
  9.0477144185     -.38024192504
   1  p
  3.7308563614      1.0000000000
   1  p
  1.4705331536      1.0000000000
   1  p
  .54391840977      1.0000000000
   3  d
  35.424816646      .28270751938E-01
  9.7813282131      .15071665458
  3.2670712909      .38158552024
   1  d
  1.1028271910      1.0000000000
   1  d
  .33748086571      1.0000000000
*
mn DZP
*
-> mn DZ
-> mn P
*
mn DZDP
*
-> mn DZ
-> mn DP
*
mn P
# additional p-GTO, steeper one of DP
# Ref.: Wachters, JCP, 52 (1970), 1033
*
   1  p
   .127650    1.000000
*
mn DP
# two additional p-GTOs
# Ref.: Wachters, JCP, 52 (1970), 1033
*
   1  p
   .127650    1.000000
   1  p
   .040280    1.000000
*
mn (13s8p5d)[5s2p2d]
# mn    (13s8p5d) / [5s2p2d]     {53311/53/41}
# SCF energy is    -1149.5364074592 a.u. (virial theorem =  1.999999998)
# optimized for atomic ground state Mn(6S)
# derived from huzinaga mn 14s8p5d 5333/53/5 by replacing
# the last '3s'-contraction by '1s1s' taken from 11s6p3d 4322/42/3
# and full optimization; '5d' now contracted to 41
#
# Ref. : s.huzinaga, physical science data 16, s.149,150, elsevier 1984
# originally : E(6S)=-1149.5323650175 a.u. (virial theorem =  2.000650222)
#
# H.Horn, Jan. 1992
*
   5  s
  23343.631361      .52604116016E-02
  3510.8132117      .39464456822E-01
  798.05270452      .17973587831
  224.89434038      .47050721672
  69.381957218      .44730081769
   3  s
  117.75409266     -.10681807703
  13.619132726      .62256098445
  5.5880702111      .45267963280
   3  s
  9.4677286705     -.22043211423
  1.5620188800      .70485349094
  .65404666607      .44437865436
   1  s
  .86081155239E-01  1.0000000000
   1  s
  .33262507573E-01  1.0000000000
   5  p
  706.09584392      .92821984657E-02
  166.21500359      .68707392856E-01
  52.455704337      .26375356881
  18.747502706      .51350406811
  6.9283736494      .33460104894
   3  p
  3.4769010690      .33204783287
  1.3405282354      .55870972961
  .50489479787      .23288400646
   4  d
  35.418530118      .26987784970E-01
  9.7799265417      .14384384046
  3.2668194975      .36419735299
  1.1024414474      .48151600077
   1  d
  .33734783552      .31460201081
*
###############################################################################
# atomic SCF calculation of --->  Mn(6S) 14s9p5d (uncontracted)  <---
# SCF energy is    -1149.8353895178 a.u. (virial theorem =  2.000000000)
# derived from wachters 14s9p5d by reoptimization
# REF.:       a.j.h. wachters, J.C.P. vol. 52, no.3, 1970, p. 1034
# original basis  E(6S) = -1149.8316626714 a.u. (virial theorem =  2.000029176)
# our contraction  14s9p5d / 8s5p3d  (62111111/33111/311) :
#                 E(6S) = -1149.7881596351 a.u.
# H.Horn, Jan. 1992
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    307354.41121     -.21293172996E-03 -.64452799749E-04 -.23652322126E-04
#    46070.557782     -.16524596464E-02 -.49633986319E-03 -.18301657467E-03
#    10485.880154     -.85859154920E-02 -.26262537468E-02 -.96240314499E-03
#    2969.5146766     -.34989339132E-01 -.10687864586E-01 -.39601832416E-02
#    968.46012011     -.11392235909     -.37331755844E-01 -.13741434926E-01
#    349.34692041     -.27999452303     -.99807498937E-01 -.37868805261E-01
#    136.09100212     -.42197563024     -.20985750963     -.80426551627E-01
#    55.607743243     -.26694282475     -.16540876797     -.71960594343E-01
#    16.763351410     -.26404572542E-01  .48325721221      .27416119649
#    6.9809951335      .57031544858E-02  .63100797134      .51198723781
#    1.9006779360     -.18579730031E-02  .64483655382E-01 -.59327820392
#    .76724418001      .86339405064E-03 -.12359803951E-01 -.65459154460
#    .10249805523     -.20922173831E-03  .27373345777E-02 -.24781737755E-01
#    .38872594651E-01  .10230902618E-03 -.13160017799E-02  .92122404173E-02
#  eigenvalue       -240.5285438       -29.1036280        -3.8106101
#  occupation          2.0000000         2.0000000         2.0000000
#                         4s
#                      .51035373697E-05
#                      .39597221100E-04
#                      .20742152431E-03
#                      .85826450616E-03
#                      .29594449826E-02
#                      .82471710629E-02
#                      .17352459858E-01
#                      .16143266155E-01
#                     -.63629618528E-01
#                     -.12038452211
#                      .16878866489
#                      .32822933007
#                     -.60451756255
#                     -.52860459434
#  eigenvalue          -.2461110
#  occupation          2.0000000
#                         2p                3p
#    1821.7184605     -.18575805267E-02  .66875932255E-03
#    431.59852964     -.15302719488E-01  .55026490705E-02
#    138.70454515     -.73992974773E-01  .27494568418E-01
#    51.886256917     -.23034709757      .88296086453E-01
#    21.012713089     -.42707376724      .17836532138
#    8.8801157067     -.36982984843      .13073479055
#    3.4744299488     -.76869352757E-01 -.29766694640
#    1.4048806570      .33869813663E-02 -.59347785391
#    .52703700569     -.16792727267E-02 -.27147679926
#  eigenvalue        -24.8071830        -2.4740438
#  occupation      3 * 2.0000000     3 * 2.0000000
#                         3d
#    35.427412965      .26980461301E-01
#    9.7807815809      .14387265145
#    3.2665960247      .36427134114
#    1.1025779224      .48154470384
#    .33734764484      .31444320608
#  eigenvalue          -.6317786
#  occupation      5 * 1.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  Mn(6S) 16s11p8d  <---
# SCF energy is    -1149.8635477498 a.u. (virial theorem =  2.000000000)
# H.Horn, Jan. 1992
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    838613.42396      .60820433137E-04 -.18336634255E-04 -.67304377028E-05
#    125634.91191      .47243800543E-03 -.14264670337E-03 -.52558603093E-04
#    28592.152530      .24763750200E-02 -.74797973555E-03 -.27414645136E-03
#    8096.8678012      .10327159917E-01 -.31445053415E-02 -.11617526525E-02
#    2640.2187907      .36239185244E-01 -.11198806162E-01 -.41072455309E-02
#    952.06960929      .10675824863     -.34622174569E-01 -.12915919855E-01
#    370.14242658      .24921213726     -.89460166419E-01 -.33279093056E-01
#    152.29300144      .39359437488     -.18121179798     -.70961771883E-01
#    64.713802188      .30225017739     -.20376348526     -.81205884700E-01
#    24.442165974      .54387116542E-01  .14743469224      .60791515873E-01
#    11.611183295     -.82532023846E-02  .61382577571      .42515476159
#    5.3854503687      .33480820868E-02  .37881079386      .31185973774
#    1.7961988231     -.10771583965E-02  .28128194555E-01 -.68916610106
#    .71706192558      .36374612829E-03 -.25931543670E-02 -.57954676315
#    .10334830618     -.87800456154E-04  .69953460242E-03 -.17931341878E-01
#    .38490479375E-01  .41241189209E-04 -.31984071477E-03  .61017951497E-02
#  eigenvalue       -240.5330490       -29.1089634        -3.8160676
#  occupation          2.0000000         2.0000000         2.0000000
#                         4s
#                      .14580244480E-05
#                      .11402771673E-04
#                      .59350496695E-04
#                      .25225305885E-03
#                      .88877195624E-03
#                      .28096982863E-02
#                      .72074576787E-02
#                      .15555819747E-01
#                      .17653107863E-01
#                     -.12884955163E-01
#                     -.10130728194
#                     -.73012403586E-01
#                      .20185525834
#                      .30699098061
#                     -.62134994086
#                     -.51857806402
#  eigenvalue          -.2476999
#  occupation          2.0000000
#                         2p                3p
#    4590.5030580      .37600487950E-03 -.13479766513E-03
#    1087.8788581      .32613749501E-02 -.11688645775E-02
#    352.51287627      .17591518719E-01 -.63839882884E-02
#    133.75675684      .68178482855E-01 -.25175305008E-01
#    55.970152168      .19001635667     -.73280316378E-01
#    24.825934618      .35630168470     -.14386909521
#    11.428245125      .38247067763     -.16388144075
#    5.3329627082      .15990172539      .61188380790E-01
#    2.3770189177      .14339442661E-01  .44610172918
#    1.0224175237      .98647609657E-03  .49158518020
#    .41079907111      .53453867436E-04  .14868385902
#  eigenvalue        -24.8121004        -2.4790933
#  occupation      3 * 2.0000000     3 * 2.0000000
#                         3d
#    133.77373480     -.20829795536E-02
#    39.858650898     -.16247513289E-01
#    14.843477381     -.66350865119E-01
#    6.1048041395     -.18062186669
#    2.6336692721     -.31634874006
#    1.1255007611     -.37257374349
#    .46286045957     -.28910784188
#    .17349177851     -.10566280082
#  eigenvalue          -.6384230
#  occupation      5 * 1.0000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef    definitions=  1
DZ(6S)   basis=mn DZ
$ehtao
*
DZ(6S)   ehtdata   (4d20.14)
# SCF energy is    -1149.8197211745 a.u.
#
     1  s      eigenvalue=-.24052800159493D+03   nsaos=8
-.37785974700738D+00-.69082450817998D+00 .34268377368317D-01-.11919614794368D-01
 .42518274511413D-02-.17864324037532D-02 .43328763931928D-03-.21213978780240D-03
     2  s      eigenvalue=-.29099297724807D+02   nsaos=8
 .12375385961957D+00 .36088949474045D+00 .55269437607512D+00 .55026914797307D+00
 .53172028305657D-01-.78142825945579D-02 .18177111369116D-02-.87421456216293D-03
     3  s      eigenvalue=-.38095159549645D+01   nsaos=8
 .45845804563084D-01 .14350537726658D+00 .31725662968316D+00 .47609108816891D+00
-.60128539756784D+00-.66491275335553D+00-.24529607321221D-01 .91215478815026D-02
     4  s      eigenvalue=-.24603815015926D+00   nsaos=8
 .99102320251016D-02 .31357355438295D-01 .73447831777150D-01 .11244294186361D+00
-.16976046891357D+00-.33136402801461D+00 .60973249666437D+00 .52316788784505D+00
     1  p      eigenvalue=-.24807928660070D+02   nsaos=5
 .87814732968344D-01 .91396907658426D+00-.83562568383215D-01 .79065916122628D-03
-.11960873466389D-02
     2  p      eigenvalue=-.24739509857674D+01   nsaos=5
 .31774314487927D-01 .36471184094126D+00 .27314442960378D+00 .60628601052767D+00
 .29086470405770D+00
     1  d      eigenvalue=-.63191681323148D+00   nsaos=3
-.47331395854762D+00-.48150942770744D+00-.31446701012615D+00
$end 
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Modified: Thu Sep 24 14:28:58 1998 GMT
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