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# RCS #####################################################################
# $Id: se,v 1.3 1992/08/27 16:30:53 ansgar Exp $  
# $Log: se,v $
# Revision 1.3  1992/08/27  16:30:53  ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.2  1992/08/14  13:07:26  chris
# basissets SVP, DZP
#
# Revision 1.1  1992/04/28  11:06:59  cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
#                   BASIS SET LIBRARY FOR SELENIUM
#                         (fully optimized)
#
###############################################################################
#       HF limit : E(3P) = -2399.8676 a.u. (C. Froese Fischer, 1977)
###############################################################################
#       Roothaan parameters for Se(3P) in symmetry I:
#        a = 15/16      b = 9/8
###############################################################################
#
*
se SV
# se    (14s10p5d) / [5s4p2d]     {63311/5311/41}
# optimized for atomic ground state 3P
# SCF energy is    -2399.5175767938 a.u. (virial theorem =  1.999999997)
# A. Schaefer, Feb. 92
*
   6  s
  106612.20027      .14274889113E-02
  16007.604701      .10943525114E-01
  3642.1699707      .54374171596E-01
  1028.5912993      .19018092947
  335.30298888      .38913021696
  115.80129154      .30620207088
   3  s
  222.93325020     -.11198808009
  26.726257934      .64752124207
  11.124501923      .44241976651
   3  s
  19.888520061     -.22857227762
  3.3668473803      .73591359951
  1.5249277839      .44330199577
   1  s
  .29630037912      1.0000000000
   1  s
  .11009288974      1.0000000000
   5  p
  1455.9068120      .88203597043E-02
  343.75101831      .66875851967E-01
  109.29554964      .26640578080
  39.707711022      .53834928422
  14.950185232      .36303281993
   3  p
  8.0208962094      .34153807025
  3.2934649756      .57257906583
  1.4058602438      .25549813222
   1  p
  .45076123226      1.0000000000
   1  p
  .13353413325      1.0000000000
   4  d
  94.494024044      .23490101098D-01
  27.188185260      .13747735767D+00
  9.5091567352      .36649929124D+00
  3.4170516853      .48750989884D+00
   1  d
  1.1479590083      .27657943383D+00
*
se SVP
*
-> se SV
-> se P
*
se DZ
# se    (14s11p5d) / [8s6p2d]     {62111111/331211/41}
# optimized for atomic ground state 3P
# SCF energy is    -2399.7539361822 a.u. (virial theorem =  2.000000000)
# H.Horn, Feb. 1992
*
   6  s
  609461.56165      .20666334290E-03
  91349.728469      .16031495925E-02
  20791.844910      .83504137596E-02
  5892.0009402      .34066587387E-01
  1931.5795523      .11113199915
  711.02173299      .27160877452
   2  s
  284.76563000      .40353358477
  116.67280336      .32201537581
   1  s
  29.611379847      1.0000000000
   1  s
  13.118921596      1.0000000000
   1  s
  4.5252274573      1.0000000000
   1  s
  1.8747678530      1.0000000000
   1  s
  .35857737666      1.0000000000
   1  s
  .13617743845      1.0000000000
   3  p
  3656.2658173      .14714128997E-02
  868.08211673      .12188231954E-01
  282.38879090      .58780468899E-01
   3  p
  108.68249518      .22385125713
  45.880428373      .42784037994
  20.313633210      .39569867976
   1  p
  8.9138677790      1.0000000000
   2  p
  3.8029430087      .58895017030
  1.5911663461      .34147004237
   1  p
  .44755579009      1.0000000000
   1  p
  .13236319065      1.0000000000
   4  d
  94.493793993      .23490451687E-01
  27.186508933      .13749365615
  9.5088741989      .36646762776
  3.4175441801      .48752298742
   1  d
  1.1481458665      1.0000000000
*
se DZP
*
-> se DZ
-> se P
*
se P
# additional d-GTO
# Ref.: PSD 16 (Huzinaga), p. 23
*
   1  d
   .338    1.000
*
se (14s11p5d)[8s6p2d]
# se    (14s11p5d) / [8s6p2d]     {62111111/611111/41}
# optimized for atomic ground state 3P
# SCF energy is    -2399.7358947952 a.u. (virial theorem =  1.999999996)
# H.Horn, Feb. 1992
*
   6  s
  609435.69454      .20547414428E-03
  91345.720177      .15939286823E-02
  20790.903878      .83023945117E-02
  5891.7283868      .33870662192E-01
  1931.4934588      .11049154254
  710.99760930      .27003476203
   2  s
  284.76153125      .40153390846
  116.67290654      .32042165177
   1  s
  29.612093305      1.0000000000
   1  s
  13.119784914      1.0000000000
   1  s
  4.5273148057      1.0000000000
   1  s
  1.8752179602      1.0000000000
   1  s
  .35745833921      1.0000000000
   1  s
  .13572262775      1.0000000000
   6  p
  3935.6372898      .14487218290E-02
  932.81662027      .12135408478E-01
  300.83117240      .60745543081E-01
  113.27194928      .19969877020
  46.483572896      .39907378964
  19.973488832      .36779187236
   1  p
  8.2835050877      1.0000000000
   1  p
  3.4775963192      1.0000000000
   1  p
  1.4618420716      1.0000000000
   1  p
  .40033720852      1.0000000000
   1  p
  .12240013831      1.0000000000
   4  d
  94.496852489      .23490836228E-01
  27.188873700      .13749319967
  9.5092896388      .36651585392
  3.4175558487      .48748756236
   1  d
  1.1481923350      1.0000000000
*
###############################################################################
# atomic SCF calculation of --->  Se(3P) 14s11p5d  <---
# SCF energy is    -2399.7877144123 a.u. (virial theorem =  2.000000000)
# H.Horn, Feb. 1992
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    599125.19998      .20034229312E-03  .62899668396E-04 -.24717750926E-04
#    89802.418974      .15549880364E-02  .48487550654E-03 -.19127291540E-03
#    20439.248045      .80852258798E-02  .25637476204E-02 -.10065638823E-02
#    5788.0752721      .33026360501E-01  .10473497206E-01 -.41503531125E-02
#    1887.6449070      .10827561696      .36716263260E-01 -.14496674663E-01
#    681.05296843      .27032628608      .99916388157E-01 -.40563090161E-01
#    265.40651413      .42064673275      .21420404217     -.88539198344E-01
#    108.63047907      .28160886323      .18366911027     -.85425197915E-01
#    33.759736781      .30806594164E-01 -.46755230152      .29326278493
#    14.465002064     -.71592285549E-02 -.64146652581      .55706551152
#    4.3889511175      .26008922972E-02 -.79260267603E-01 -.52615012708
#    1.8782815910     -.12576045714E-02  .14271681644E-01 -.73203155070
#    .35854957165      .34631643536E-03 -.33793347534E-02 -.38819766207E-01
#    .13646455023     -.15015021061E-03  .14537924283E-02  .10502754207E-01
#  eigenvalue       -460.8590130       -60.6592102        -8.9223639
#  occupation          2.0000000         2.0000000         2.0000000
#                         4s
#                     -.72147231114E-05
#                     -.55873130191E-04
#                     -.29373122530E-03
#                     -.12133094149E-02
#                     -.42332905650E-02
#                     -.11902662852E-01
#                     -.26021487469E-01
#                     -.25615773638E-01
#                      .91943562099E-01
#                      .18386906077
#                     -.21885534645
#                     -.48963817785
#                      .67773476351
#                      .52951995504
#  eigenvalue          -.8331260
#  occupation          2.0000000
#                         2p                3p                4p
#    4137.3658987      .14116894718E-02  .56064417979E-03  .13650998618E-03
#    980.68540515      .11852846833E-01  .47315551402E-02  .11301719759E-02
#    316.42279048      .59503292697E-01  .24345496605E-01  .59569129023E-02
#    119.25915327      .19723365949      .84111661055E-01  .20187832739E-01
#    49.066041836      .40079216931      .18416450880      .46200033746E-01
#    21.209758880      .39947863513      .17347936816      .39399666847E-01
#    8.9441093402      .11530042818     -.21685804062     -.59323422540E-01
#    3.8227201098      .20845418771E-03 -.58502226630     -.20147878827
#    1.5879869677      .22865847818E-02 -.34155138423     -.68717764442E-01
#    .40965879995     -.47646822494E-03 -.19897651547E-01  .55963530711
#    .12457970056      .15183235951E-03  .26097647634E-02  .57093052023
#  eigenvalue        -54.2601596        -6.6526355         -.3987848
#  occupation      3 * 2.0000000     3 * 2.0000000     3 * 1.3333333
#                         3d
#    94.473337876     -.23498359806E-01
#    27.179551504     -.13752165243
#    9.5066715782     -.36648683976
#    3.4167062405     -.48747848806
#    1.1478555021     -.27656382647
#  eigenvalue         -2.6359437
#  occupation      5 * 2.0000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef    definitions=  1
3P(DZ)   basis=se DZ
$ehtao
*
3P(DZ)   ehtdata   (4d20.14)
# SCF energy is    -2399.7539361822 a.u.
#
     1  s      eigenvalue=-.46085658870671D+03   nsaos=8
-.37039651348596D+00-.69541766019053D+00-.39047599580940D-01 .15393893453572D-01
-.62486177985765D-02 .26715661079012D-02-.73700680448070D-03 .31912549040879D-03
     2  s      eigenvalue=-.60649930780960D+02   nsaos=8
-.12592664809946D+00-.37722257514783D+00 .56129727032538D+00 .53835683759906D+00
 .61028970826595D-01-.70687399340527D-02 .18065978936936D-02-.78435776737452D-03
     3  s      eigenvalue=-.89196551027896D+01   nsaos=8
-.49972847123364D-01-.16146162800028D+00 .35895148689036D+00 .50525360754589D+00
-.54925325923828D+00-.73675359984622D+00-.37707266306693D-01 .10052755690058D-01
     4  s      eigenvalue=-.83199435553583D+00   nsaos=8
 .14601081492962D-01 .47720917180397D-01-.11287452813911D+00-.16851249627676D+00
 .22618483683312D+00 .49273928467837D+00-.67926346090413D+00-.52881572729596D+00
     1  p      eigenvalue=-.54260396193709D+02   nsaos=6
-.80802246678228D-01-.89762066642682D+00-.10673468174190D+00-.37353948173732D-02
 .23656253977779D-03-.62256635007654D-04
     2  p      eigenvalue=-.66521513180541D+01   nsaos=6
-.32328960585340D-01-.40042176261554D+00 .22641614848614D+00 .87507823438385D+00
 .21498236062154D-01-.22592612468854D-02
     3  p      eigenvalue=-.39773888567469D+00   nsaos=6
-.77580261778575D-02-.97603092211790D-01 .70738180808918D-01 .26792553345848D+00
-.53045315965365D+00-.61629340413843D+00
     1  d      eigenvalue=-.26357881872702D+01   nsaos=2
 .84756731531623D+00 .27654558200624D+00
$end 
Modified: Fri May 13 21:29:46 1994 GMT
Page accessed 4756 times since Sun May 30 15:24:25 1999 GMT