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# RCS #####################################################################
# $Id: li,v 1.4 1992/08/27 16:30:53 ansgar Exp $  
# $Log: li,v $
# Revision 1.4  1992/08/27  16:30:53  ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.3  1992/08/14  11:11:25  chris
# comments and basissets SVDP, DZDP, TZDP added
#
# Revision 1.2  1992/08/12  13:34:37  chris
# Polarisationsfunktionen SVP, DZP, TZP
#
# Revision 1.1  1992/04/28  11:06:34  cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
#                   BASIS SET LIBRARY FOR LITHIUM  
#                         (fully optimized)
#
###############################################################################
#       HF limit : E(2S) = -7.432727 a.u. (C. Froese Fischer, 1977)
###############################################################################
#       Roothaan parameters for Li(2S) in symmetry I:
#        a = 0      b = 0
###############################################################################
#
*
li SV
# li    (7s) / [3s]     {511}
# SCF energy is       -7.4250640446 a.u. (virial theorem =  2.000000000)
# This is only a local minimum of the atomic ground state energy !
# A. Schaefer, Jan. 92
*
   5  s
  266.27785516      .64920150325E-02
  40.069783447      .47747863215E-01
  9.0559944389      .20268796111
  2.4503009051      .48606574817
  .72209571855      .43626977955
   1  s
  .52810884721E-01  1.0000000000
   1  s
  .20960948798E-01  1.0000000000
*
li SVP
*
-> li SV
-> li P
*  
li SVDP
*
-> li SV
-> li DP
*  
li DZ
# li    (8s) / [4s]     {5111}
# SCF energy is       -7.4309987271 a.u. (virial theorem =  1.999999999)
# H. Horn, Aug. 91
*
   5  s
  1484.2786      .76251748E-03
  222.69992      .58724582E-02
  50.684546      .29685750E-01
  14.316666      .10983724
  4.5943260      .28534702
   1  s
  1.5829911      1.0000000
   1  s
  .56225886      1.0000000
   1  s
  .47871054E-01  1.0000000
*
li DZP
*
-> li DZ
-> li P
*
li DZDP
*
-> li DZ
-> li DP
*
li TZ
# li    (10s) / [6s]     {511111}
# SCF energy is       -7.4326172485 a.u. (virial theorem =  2.000000000)
# A. Schaefer, Feb. 92
*
   5  s
  3341.4028812      .68825734949E-03
  500.95159311      .53296429956E-02
  114.01103106      .27564373644E-01
  32.265473060      .10988242563
  10.472058523      .33943049245
   1  s
  3.6978284154      1.0000000000
   1  s
  1.3712085293      1.0000000000
   1  s
  .51908459878      1.0000000000
   1  s
  .74532887051E-01  1.0000000000
   1  s
  .28233600086E-01  1.0000000000
*
li TZP
*
-> li TZ
-> li P
*
li TZDP
*
-> li TZ
-> li DP
*
li P
# additional p-GTO
# Ref.: see Ahlrichs and Taylor, JdCP, 78 (1981), 315 
# geometric mean of DP-exponents.
*
   1  p
  .17   1.00
*
li DP
# two additional p-GTOs
# Ref.: C. Ochsenfeld, RA, optimized for LinFm.
*
   1  p
  .40   1.00
   1  p
  .06   1.00
*
li (6s)[2s]
# li    (6s) / [2s]     {51}
# SCF energy is       -7.4243412983 a.u. (virial theorem =  2.000000001)
# A. Schaefer, Jan. 92
*
   5  s
  259.91688715      .67168439041E-02
  39.114581849      .49332784113E-01
  8.8371074391      .20842642012
  2.3883383233      .49422984092
  .70334314309      .42791908646
   1  s
  .44075647225E-01  1.0000000000
*
li (9s)[4s]
# li    (9s) / [4s]     {6111}
# SCF energy is       -7.4322481695 a.u. (virial theorem =  2.000000000)
# H. Horn, Aug. 91
*
   6  s
  1666.7621299      .72654107588E-03
  250.04549865      .56015620556E-02
  56.905088720      .28451025993E-01
  16.072796728      .10694941489
  5.1536463737      .28863177179
  1.7619300993      .50137774138
   1  s
  .61334205359      1.0000000000
   1  s
  .76589424485E-01  1.0000000000
   1  s
  .29273399097E-01  1.0000000000
*
###############################################################################
# atomic SCF calculation of --->  Li(2S) 7s (uncontracted)  <---
# SCF energy is       -7.4303237696 a.u. (virial theorem =  2.000000000)
# derived from Huzinaga 7s E(2S)=-7.4303208
# H. Horn, Aug. 91
###############################################################################
#    exponents        coefficients
#                      1s             2s
#    642.88511      .21414899E-02 -.33188942E-03
#    96.575813      .16281839E-01 -.24599776E-02
#    21.963411      .77948809E-01 -.12558883E-01
#    6.1389363      .24866675     -.39438143E-01
#    1.9051320      .47391954     -.99330805E-01
#    .62145883      .33740608     -.12573309
#    .47877858E-01  .68792421E-02  1.0385113
#  eigenvalue      -2.4779886      -.1949540
#  occupation       2.0000000      1.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  Li(2S) 8s (uncontracted)  <---
# SCF energy is       -7.4310033223 a.u. (virial theorem =  1.999999995)
# derived from Huzinaga 8s E(2S)=-7.4309982
# H. Horn, Aug. 91
###############################################################################
#    exponents        coefficients
#                      1s             2s
#    1470.5596      .76503511E-03 -.11534427E-03
#    220.65894      .58871241E-02 -.92995510E-03
#    50.235702      .29747881E-01 -.44322825E-02
#    14.201921      .10961037     -.18381268E-01
#    4.5635830      .28390596     -.44219703E-01
#    1.5749467      .45243734     -.10743896
#    .56045142      .27583717     -.10484713
#    .47858665E-01  .50818014E-02  1.0390608
#  eigenvalue      -2.4784034      -.1949264
#  occupation       2.0000000      1.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  Li(2S) 9s (uncontracted)  <---
# SCF energy is       -7.4324200789 a.u. (virial theorem =  2.000000000)
# derived from Huzinaga 9s E(2S)=-7.4322865
# H. Horn, Aug. 91
###############################################################################
#    exponents        coefficients
#                         1s                2s
#    1498.8518360      .74688069165E-03 -.11677149116E-03
#    224.88304043      .57525408053E-02 -.90071572063E-03
#    51.179130332      .29091840616E-01 -.45967842709E-02
#    14.451695349      .10784680264     -.17456238310E-01
#    4.6302772633      .28165351681     -.48666069651E-01
#    1.5900043648      .45453842944     -.96059388494E-01
#    .56548821569      .27654354899     -.13680721958
#    .73408433793E-01  .97891652858E-02  .57539596399
#    .28041059197E-01 -.31955643344E-02  .51726728429
#  eigenvalue         -2.4775196         -.1963094
#  occupation          2.0000000         1.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  Li(2S) 11s (uncontracted)  <---
# SCF energy is       -7.4326805262 a.u. (virial theorem =  2.000000000)
# H. Horn, Aug. 91
###############################################################################
#     exponents         coefficients
#                         1s                2s
#    7099.1720356      .10728854441E-03 -.16710684279E-04
#    1063.8120419      .83262807537E-03 -.13066066381E-03
#    242.11050680      .43469069312E-02 -.67634144092E-03
#    68.556971437      .17882632778E-01 -.28371215367E-02
#    22.340295421      .60194574581E-01 -.95299218153E-02
#    8.0134749986      .16082296423     -.27074570550E-01
#    3.0536958806      .31903949721     -.56491641771E-01
#    1.2075774490      .40201359695     -.10012644311
#    .48202250929      .19362587700     -.11339408673
#    .75096259666E-01  .54739035689E-02  .56781228724
#    .28318829792E-01 -.13505039746E-02  .53043974828
#  eigenvalue         -2.4777262         -.1963096
#  occupation          2.0000000         1.0000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef    definitions=  1
1S(DZ)   basis=li DZ
$ehtao
*
1S(DZ)   ehtdata   (4d20.14)
# SCF energy is       -7.4309987271 a.u.
#
     1  s      eigenvalue=-.24784198374831D+01   nsaos=4
-.39304106639261D+00-.45292508318085D+00-.27755195660297D+00-.51406085112896D-02
     2  s      eigenvalue=-.19492270931371D+00   nsaos=4
-.62792477219156D-01-.10605873327044D+00-.10616482802685D+00 .10391747276385D+01
$end 
Modified: Fri May 13 21:28:57 1994 GMT
Page accessed 4882 times since Sun May 30 15:24:19 1999 GMT