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karlsruhe-old
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GENBAS,
K2Cl,
README,
TZV,
al,
ar,
as,
b,
be,
br,
c,
ca,
cl,
co,
cr,
cu,
f,
fe,
ga,
ge,
h,
he,
k,
kr,
li,
methane,
mg,
mn,
n,
na,
ne,
neopentane,
ni,
o,
p,
s,
sc,
se,
si,
ti,
v,
xe,
zn,
zr
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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
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