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# RCS #####################################################################
# $Id: ge,v 1.3 1992/08/27 16:30:53 ansgar Exp $  
# $Log: ge,v $
# Revision 1.3  1992/08/27  16:30:53  ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.2  1992/08/14  13:06:37  chris
# basissets SVP, DZP
#
# Revision 1.1  1992/04/28  11:06:23  cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
#                   BASIS SET LIBRARY FOR GERMANIUM
#                          (fully optimized)
#
###############################################################################
#       HF limit : E(3P) = -2075.3597 a.u. (C. Froese Fischer, 1977)
###############################################################################
#       Roothaan parameters for Ge(3P) in symmetry I:
#        a = 3/4      b = 3/2
###############################################################################
#
*
ge SV
# ge    (14s10p5d) / [5s4p2d]     {63311/5311/41}
# optimized for atomic ground state Ge(3P)
# SCF energy is    -2075.0461658896 a.u. (virial theorem =  1.999999995)
# A.Schaefer, Feb. 1992
*
   6  s
  93889.836642      .14233976060E-02
  14097.497528      .10910795654E-01
  3207.5477309      .54183705943E-01
  905.76727269      .18922820349
  295.11014693      .38612847001
  101.84713141      .30164050736
   3  s
  196.56719662     -.11118770940
  23.405292522      .64616007369
  9.6839116702      .44188904568
   3  s
  17.269736544     -.23027421375
  2.8964622160      .73017169398
  1.2553621412      .46197222255
   1  s
  .20213081492      1.0000000000
   1  s
  .73867910982E-01  1.0000000000
   5  p
  1259.2085995      .90115464252E-02
  297.15626382      .67986841689E-01
  94.353387522      .26853856488
  34.176329677      .53659649219
  12.816139615      .35633514961
   3  p
  6.8471029784      .33900693119
  2.7717363939      .56809365264
  1.1458418175      .27246539884
   1  p
  .30679631536      1.0000000000
   1  p
  .89283644115E-01  1.0000000000
   4  d
  74.782168177      .25755860205E-01
  21.310849759      .14536816132
  7.3464792363      .37134209859
  2.5656271395      .48002998436
   1  d
  .81981773070      .28978790744
*
ge SVP
*
-> ge SV
-> ge P
*
ge DZ
# ge    (14s11p5d) / [8s6p2d]     {62111111/331211/41}
# optimized for atomic ground state Ge(3P)
# SCF energy is    -2075.2541874462 a.u. (virial theorem =  2.000000003)
# H.Horn, Feb. 1992
*
   6  s
  538981.20859     -.21200860409E-03
  80785.768954     -.16445989897E-02
  18387.321539     -.85660702046E-02
  5210.3369514     -.34946370611E-01
  1707.4890772     -.11406152082
  627.54854073     -.27936327962
   2  s
  250.56696133     -.39100943355
  102.39333101     -.30845092051
   1  s
  25.923923344      1.0000000000
   1  s
  11.389081191      1.0000000000
   1  s
  3.7472808901      1.0000000000
   1  s
  1.5027733307      1.0000000000
   1  s
  .24441033890      1.0000000000
   1  s
  .91205393545E-01  1.0000000000
   3  p
  3196.8571212      .15092965988E-02
  758.78574707      .12488543624E-01
  246.40186162      .60253286742E-01
   3  p
  94.429089481      .22636609656
  39.602333266      .43152371868
  17.394023219      .39496423014
   1  p
  7.5468872383      1.0000000000
   2  p
  3.1497947773      .59773652861
  1.2651485767      .34946772770
   1  p
  .30024031728      1.0000000000
   1  p
  .87319187211E-01  1.0000000000
   4  d
  74.776447903      .25760221955E-01
  21.307762727      .14540991775
  7.3452966023      .37136367703
  2.5656881541      .48003150467
   1  d
  .81988587339      1.0000000000
*
ge DZP
*
-> ge DZ
-> ge P
*
ge P
# additional d-GTO
# Ref.: PSD 16 (Huzinaga), p. 23
*
   1   d
   .246    1.000
*
ge (14s11p5d)[8s6p2d]
# ge    (14s11p5d) / [8s6p2d]     {62111111/611111/41}
# optimized for atomic ground state Ge(3P)
# SCF energy is    -2075.2390417454 a.u. (virial theorem =  1.999999999)
# H.Horn, Feb. 1992
*
   6  s
  538958.83533     -.21071821334E-03
  80782.422711     -.16345885209E-02
  18386.560887     -.85139277497E-02
  5210.1200364     -.34733605714E-01
  1707.4215618     -.11336580786
  627.52961207     -.27765176948
   2  s
  250.56333819     -.38857658650
  102.39310307     -.30653150399
   1  s
  25.924361082      1.0000000000
   1  s
  11.389595135      1.0000000000
   1  s
  3.7482581243      1.0000000000
   1  s
  1.5029848371      1.0000000000
   1  s
  .24408984785      1.0000000000
   1  s
  .91073505004E-01  1.0000000000
   6  p
  3422.3427834      .15434466457E-02
  811.11745243      .12900928274E-01
  261.45932173      .64317682660E-01
  98.356376169      .21016666794
  40.286022624      .41715374584
  17.262882953      .38360427890
   1  p
  7.1184767664      1.0000000000
   1  p
  2.9637967207      1.0000000000
   1  p
  1.2005917075      1.0000000000
   1  p
  .27682207162      1.0000000000
   1  p
  .82701780281E-01  1.0000000000
   4  d
  74.790227510      .25754776183E-01
  21.313162441      .14538071512
  7.3470640817      .37137057817
  2.5662578101      .48002828195
   1  d
  .82008735558      1.0000000000
*
###############################################################################
# atomic SCF calculation of --->  Ge(3P) 14s11p5d  <---
# SCF energy is    -2075.2822606693 a.u. (virial theorem =  2.000000000)
# H.Horn, Feb. 1992
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    521989.77933     -.20436591987E-03  .63774124662E-04  .24539521580E-04
#    78241.594838     -.15861621031E-02  .49142576346E-03  .18993941179E-03
#    17808.091089     -.82454022479E-02  .25993192927E-02  .99898378022E-03
#    5043.0588167     -.33657791855E-01  .10605710279E-01  .41190841080E-02
#    1644.7541113     -.11011312348      .37155734783E-01  .14354019683E-01
#    593.48304977     -.27356113441      .10057810455      .40036862834E-01
#    231.36533601     -.42108591576      .21440366320      .86582170119E-01
#    94.763062566     -.27667947082      .17826315892      .81585834074E-01
#    29.274156490     -.29222303670E-01 -.47772902337     -.29346743315
#    12.450170141      .65926965672E-02 -.63560440272     -.53680573382
#    3.6463499508     -.22439715428E-02 -.72222396432E-01  .56378622444
#    1.5025050359      .10386521773E-02  .12727726420E-01  .69473027628
#    .24503153792     -.26967001613E-03 -.29611380552E-02  .31571235680E-01
#    .91593354465E-01  .12289395521E-03  .13293434532E-02 -.98938786547E-02
#  eigenvalue       -405.2355329       -52.1395939        -7.1797990
#  occupation          2.0000000         2.0000000         2.0000000
#                         4s
#                     -.62722461263E-05
#                     -.48625674555E-04
#                     -.25517929554E-03
#                     -.10557381571E-02
#                     -.36669679558E-02
#                     -.10305166440E-01
#                     -.22220708735E-01
#                     -.21527445822E-01
#                      .80672746616E-01
#                      .15249779385
#                     -.19804737567
#                     -.40740213789
#                      .64773110814
#                      .52220324964
#  eigenvalue          -.5494962
#  occupation          2.0000000
#                         2p                3p                4p
#    3568.6547196      .14585961374E-02  .56276936855E-03  .11146433490E-03
#    845.83779514      .12215916137E-01  .47347230446E-02  .92103636875E-03
#    272.76272177      .61039801032E-01  .24260575916E-01  .48265356666E-02
#    102.68977951      .20079240220      .83084910058E-01  .16226220874E-01
#    42.148672661      .40392341339      .18003713078      .36637862428E-01
#    18.148817291      .39699771322      .16632643376      .30785953193E-01
#    7.5932409232      .11054954706     -.21938349173     -.48066594717E-01
#    3.1963471842      .72761864190E-04 -.58201306575     -.15597987224
#    1.2743187406      .21277259952E-02 -.34776774811     -.63233087152E-01
#    .28257695853     -.37471917863E-03 -.19249451491E-01  .50408547958
#    .84089689047E-01  .13225706162E-03  .34840268561E-02  .61821434473
#  eigenvalue        -46.2263666        -5.1513892         -.2842384
#  occupation      3 * 2.0000000     3 * 2.0000000     3 *  .6666667
#                         3d
#    74.762512892     -.25767442215E-01
#    21.302405755     -.14544145305
#    7.3435540643     -.37137706889
#    2.5650975028     -.47999688757
#    .81969199447     -.28968126915
#  eigenvalue         -1.6202589
#  occupation      5 * 2.0000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef    definitions=  1
3P(DZ)   basis=ge DZ
$ehtao
*
3P(DZ)   ehtdata   (4d20.14)
# SCF energy is    -2075.2541874462 a.u.
#
     1  s      eigenvalue=-.40523389984477D+03   nsaos=8
-.37158327423764D+00-.69496034330709D+00 .37574661099523D-01-.14096751484588D-01
 .53491361117601D-02-.22144611175900D-02 .57481799590247D-03-.26186425061835D-03
     2  s      eigenvalue=-.52131809639667D+02   nsaos=8
-.12554047142953D+00-.37450757567887D+00-.56243079847266D+00-.54040280511609D+00
-.57092287591864D-01 .69630218421863D-02-.17429760646235D-02 .78351310592947D-03
     3  s      eigenvalue=-.71777951435091D+01   nsaos=8
-.48786704275070D-01-.15688149312579D+00-.35076139048842D+00-.48960437522948D+00
 .58071441948188D+00 .70106851374327D+00 .30910595516702D-01-.96261373795593D-02
     4  s      eigenvalue=-.54906911734569D+00   nsaos=8
 .12487947803024D-01 .40610080304470D-01 .96465837325396D-01 .14014059835445D+00
-.20236653369090D+00-.41017131677797D+00 .65094046146136D+00 .51923460882638D+00
     1  p      eigenvalue=-.46226995190672D+02   nsaos=6
 .81484272772110D-01 .90148487587826D+00 .10182067163205D+00 .33273416412602D-02
-.15130277619145D-03 .46841002792897D-04
     2  p      eigenvalue=-.51513035355167D+01   nsaos=6
 .31663974336150D-01 .38967720982020D+00-.23336434401915D+00-.87170204187490D+00
-.19553823186972D-01 .30898492449086D-02
     3  p      eigenvalue=-.28393862239525D+00   nsaos=6
 .61786384043508D-02 .77032757178754D-01-.57180082698078D-01-.21152726913186D+00
 .48388128946911D+00 .64680126272328D+00
     1  d      eigenvalue=-.16204742000157D+01   nsaos=2
 .84563263328552D+00 .28967634772613D+00
$end 
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Modified: Thu Sep 24 14:24:11 1998 GMT
Page accessed 4977 times since Sat Jun 5 22:34:34 1999 GMT