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# RCS #####################################################################
# $Id: v,v 1.3 1992/08/27 16:30:53 ansgar Exp $  
# $Log: v,v $
# Revision 1.3  1992/08/27  16:30:53  ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.2  1992/08/14  13:00:06  chris
# basissets SVP, SVDP, DZP, DZDP
#
# Revision 1.1  1992/04/28  11:07:05  cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
#                   BASIS SET LIBRARY FOR VANADIN
#                         (fully optimized)
#
###############################################################################
#       HF limit : E(4F) = -942.88433 a.u. (C. Froese Fischer, 1977)
###############################################################################
#       Roothaan parameters for V(4F) in symmetry Oh:
#        a = 1      b = 2
###############################################################################
#
*
v SV
# v    (14s8p5d) / [5s2p2d]     {63311/53/41}
# SCF energy is     -942.7457186340 a.u. (virial theorem =  2.000000001)
# optimized for atomic ground state V(4F)
# calculation performed in Oh-symmetry with 3d-occupation t2g**3;
# H.Horn, Feb. 1992
*
   6  s
  47160.376060      .14498688908E-02
  7081.4110871      .11106435251E-01
  1611.1621223      .55005423585E-01
  454.72940551      .19060252591
  147.71321208      .38435022957
  50.699538950      .29095546792
   3  s
  98.262492669     -.10942337856
  11.294293099      .64539490399
  4.5853360105      .47117880777
   3  s
  7.6359689588     -.22454949054
  1.2539836689      .72594852764
  .53271935387      .45560582748
   1  s
  .72246239566E-01  1.0000000000
   1  s
  .27358087448E-01  1.0000000000
   5  p
  580.55044988      .97315110917E-02
  136.52341127      .71531241137E-01
  42.983958820      .27197688414
  15.282798763      .52618988893
  5.6202495154      .34452533498
   3  p
  2.7485386415      .34040396496
  1.0618550073      .57983996120
  .40235518645      .23911643083
   4  d
  27.358434017      .26641927050E-01
  7.4540604253      .13995311726
  2.4633917847      .35751066639
  .82480925277      .48488354148
   1  d
  .25257904742      .32332844995
*
v SVP
*
-> v SV
-> v P
*
v SVDP
*
-> v SV
-> v DP
*
v P
# additional p-GTO, steeper one of DP
# Ref.: Wachters, JCP, 52 (1970), 1033
*
   1  p
   .111248    1.000000
*
v DP
# two additional p-GTOs
# Ref.: Wachters, JCP, 52 (1970), 1033
*
   1  p
   .111248    1.000000
   1  p
   .036378    1.000000
*
v SV.valence
# v    (14s8p5d) / [5s2p2d]     {63311/53/41}
# SCF energy is     -942.3418159028 a.u. (virial theorem =  1.999999995)
# optimized for atomic averaged state V(4 VALENCE)
# H.Horn, Feb. 1992
*
   6  s
  47181.092506      .14409655082E-02
  7084.5167821      .11038324009E-01
  1611.8691974      .54669819520E-01
  454.93064779      .18945775956
  147.78173999      .38214282784
  50.720640309      .28950281076
   3  s
  98.242018330     -.10884261233
  11.298631629      .64130442706
  4.5936372487      .46911695089
   3  s
  7.6370921365     -.22416197936
  1.2599595619      .72639587786
  .53952234898      .44715786904
   1  s
  .76999435279E-01  1.0000000000
   1  s
  .29129671431E-01  1.0000000000
   5  p
  581.67759421      .96527536230E-02
  136.79181976      .70976104778E-01
  43.071077634      .27007626364
  15.315964971      .52340746492
  5.6360698329      .34372697805
   3  p
  2.7531183150      .34092709638
  1.0678197262      .57745329683
  .40527022582      .23140905244
   4  d
  24.623952563      .29692055218E-01
  6.6360606946      .15147163512
  2.1582172310      .36624921954
  .69804042924      .47771264286
   1  d
  .19906540085      .33404546119
*
v DZ
# v    (14s9p5d) / [8s5p3d]     {62111111/33111/311}
# SCF energy is     -942.8517631586 a.u.  (virial theorem =  2.000000000)
# optimized for atomic ground state V(4F)
# calculation performed in Oh-symmetry with 3d-occupation t2g**3;
# H.Horn, Feb. 1992
*
   6  s
  271348.15944      .21967094878E-03
  40672.005078      .17038606460E-02
  9257.0761385      .88713720876E-02
  2622.7328773      .36154324518E-01
  858.59480185      .11780890759
  314.19418650      .28802536159
   2  s
  124.47862127      .42757917273
  50.469399309      .32144231329
   1  s
  12.513846911      1.0000000000
   1  s
  5.3447758082      1.0000000000
   1  s
  1.5755631295      1.0000000000
   1  s
  .63069033066      1.0000000000
   1  s
  .87954441572E-01  1.0000000000
   1  s
  .34296919737E-01  1.0000000000
   3  p
  1450.0319327     -.19517397096E-02
  343.75049884     -.15922014237E-01
  110.82521708     -.75385260252E-01
   3  p
  41.822464546     -.23665641316
  17.088073710     -.43346919871
  7.2613218939     -.37433001350
   1  p
  2.9458145262      1.0000000000
   1  p
  1.1650209680      1.0000000000
   1  p
  .43399378389      1.0000000000
   3  d
  27.360335864      .26644270033E-01
  7.4542765527      .13999436471
  2.4632270217      .35761186435
   1  d
  .82499542440      1.0000000000
   1  d
  .25262970572      1.0000000000
*
v DZP
*
-> v DZ
-> v P
*
v DZDP
*
-> v DZ
-> v DP
*
###############################################################################
# atomic SCF calculation of --->  V(4F) 14s9p5d  <---
# SCF energy is     -942.8645973567 a.u. (virial theorem =  1.999999999)
# calculation performed in Oh-symmetry with 3d-occupation t2g**2;
# derived from wachters 14s9p5d by reoptimization
# a.j.h. wachters, J.C.P. vol. 52, no.3, 1970, p. 1034
# original basis set : uncontracted E(3F)=-942.8619682 a.u. (virial=1.99996496)
#             contracted [ 8s5p3d ] E(3F)=-942.8375337
# H.Horn, Feb. 1991
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    257631.70189      .21521508288E-03  .64311577508E-04  .23219298970E-04
#    38617.929399      .16700993855E-02  .49518078612E-03  .17956733380E-03
#    8789.6674038      .86763988146E-02  .26201326004E-02  .94480440180E-03
#    2489.1633132      .35340491177E-01  .10655463068E-01  .38817501330E-02
#    811.77556040      .11490960757      .37175500241E-01  .13465180089E-01
#    292.76941736      .28159950098      .99032637944E-01  .36906794128E-01
#    113.99113573      .42222464961      .20741624822      .78151662617E-01
#    46.509586400      .26452110707      .16161366803      .68688170806E-01
#    13.884611272      .25737985503E-01 -.48116770041     -.26335951128
#    5.7343495106     -.55163949709E-02 -.63161379720     -.50804688791
#    1.5305517004      .18457481704E-02 -.64263634913E-01  .58239541304
#    .62782994112     -.89363797078E-03  .13291111815E-01  .65773315429
#    .88509516786E-01  .22650328215E-03 -.30417313356E-02  .25918471808E-01
#    .34548711905E-01 -.11131349497E-03  .14683233696E-02 -.95546113492E-02
#  eigenvalue       -201.4987403       -23.8706785        -3.1793795
#  occupation          2.0000000         2.0000000         2.0000000
#                         4s
#                      .52560169612E-05
#                      .40754905172E-04
#                      .21363020917E-03
#                      .88245552289E-03
#                      .30424359346E-02
#                      .84302118748E-02
#                      .17688638627E-01
#                      .16154097359E-01
#                     -.64000058395E-01
#                     -.12548829011
#                      .17401171703
#                      .34860188086
#                     -.61976076798
#                     -.52077713373
#  eigenvalue          -.2293827
#  occupation          2.0000000
#                         2p                3p
#    1498.3579764     -.18991525983E-02  .66663179142E-03
#    354.92710578     -.15581906947E-01  .54640786803E-02
#    113.94269431     -.74871167842E-01  .27102306320E-01
#    42.539587219     -.23116141216      .86217638660E-01
#    17.157252596     -.42634433042      .17267798129
#    7.2093126932     -.37092346617      .13092678733
#    2.7989955589     -.77005537655E-01 -.28689669186
#    1.1308574679      .39305911757E-02 -.59672246690
#    .42544373040     -.16762340226E-02 -.27685062777
#  eigenvalue        -20.0188512        -2.0157673
#  occupation      3 * 2.0000000     3 * 2.0000000
#                         3d
#    27.363156834     -.26635587126E-01
#    7.4539869406     -.13998756876
#    2.4629074181     -.35760965975
#    .82483700704     -.48486779201
#    .25254248622     -.32320464379
#  eigenvalue          -.5050535
#  occupation      5 * 1.0000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef    definitions=  1
4F(DZ)   basis=v DZ
$ehtao
*
4F(DZ)   ehtdata   (4d20.14)
# SCF energy is     -942.8517631586 a.u.
#
     1  s      eigenvalue=-.20149843763423D+03   nsaos=8
-.38033599909826D+00-.68904989441110D+00-.33293460655073D-01 .11401095898545D-01
-.41329269654881D-02 .18122362667381D-02-.46024577615840D-03 .22656588789893D-03
     2  s      eigenvalue=-.23867228240440D+02   nsaos=8
 .12294512781088D+00 .35533191955967D+00-.54675606628272D+00-.55481832879595D+00
-.53392505631678D-01 .86280244859351D-02-.20561008673534D-02 .99342254790855D-03
     3  s      eigenvalue=-.31785445885957D+01   nsaos=8
-.44793785228299D-01-.13864735131322D+00 .30302117170825D+00 .47561737287879D+00
-.58826970024582D+00-.66947418320858D+00-.25681226892400D-01 .94719829687174D-02
     4  s      eigenvalue=-.22932792514940D+00   nsaos=8
-.10158439277288D-01-.31775812800976D-01 .73469989647704D-01 .11801951930143D+00
-.17438860385572D+00-.35230531582969D+00 .62590333469033D+00 .51431879774662D+00
     1  p      eigenvalue=-.20019592751106D+02   nsaos=5
-.90091759686170D-01-.91565534136533D+00 .80699062535080D-01-.18254982805177D-02
 .12529094300964D-02
     2  p      eigenvalue=-.20157586107128D+01   nsaos=5
 .31782480364292D-01 .35559463270932D+00 .27159182290504D+00 .60582323113717D+00
 .28934624277595D+00
     1  d      eigenvalue=-.50522452423977D+00   nsaos=3
-.46297519656216D+00-.48484338277615D+00-.32318345590583D+00
$end 
Modified: Fri May 13 21:29:54 1994 GMT
Page accessed 4057 times since Sun May 30 15:24:26 1999 GMT