|
TZV
|
|
README,
README.html,
al,
al.html,
ar,
ar.html,
as,
as.html,
b,
b.html,
be,
be.html,
br,
br.html,
c,
c.html,
ca,
ca.html,
cl,
cl.html,
co,
co.html,
cr,
cr.html,
cu,
cu.html,
f,
f.html,
fe,
fe.html,
ga,
ga.html,
ge,
ge.html,
k,
k.html,
kr,
kr.html,
li,
li.html,
mg,
mg.html,
mn,
mn.html,
n,
n.html,
na,
na.html,
ne,
ne.html,
ni,
ni.html,
o,
o.html,
p,
p.html,
s,
s.html,
sc,
sc.html,
se,
se.html,
si,
si.html,
ti,
ti.html,
v,
v.html,
zn,
zn.html
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|
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$basis
*
li TZV
# li (11s) / [5s] {62111}
# SCF energy is -7.4326517923 a.u. (virial theorem = 1.999999958)
# R. Ahlrichs, Sept. 93
*
6 s
6269.2628010 .20540968826E-03
940.31612431 .15916554089E-02
214.22107528 .82869829707E-02
60.759840184 .33856374249E-01
19.915152032 .11103225876
7.3171509797 .27449383329
2 s
2.9724674216 .23792456411
1.2639852314 .30765411924
1 s
.51427489953 1.0000000000
1 s
.77030885901E-01 1.0000000000
1 s
.28938896433E-01 1.0000000000
*
$end
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