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TZV
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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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$basis
*
ge TZV
# ge (17s12p6d) / [6s5p2d] {842111/63111/51}
# only 2 p GTOs for 4p AO
# SCF energy is -2075.3151346008 a.u. (virial theorem = 1.999999993)
# R. Ahlrichs, Sept. 93
*
8 s
466115.00592 .22487264660E-03
69875.420762 .17435426729E-02
15903.276716 .90691482206E-02
4501.8233453 .36906174685E-01
1466.0570924 .12050167907
527.07841728 .28748641703
205.00395074 .41622321885
81.251596065 .22397845695
4 s
505.74661282 -.25184609291E-01
156.96593744 -.11898929721
25.761448176 .54930135870
11.106654687 .52939309129
2 s
17.272059104 -.22854595728
2.9438289048 .68377930317
1 s
1.2839164916 1.0000000000
1 s
.25873337445 1.0000000000
1 s
.93524913177E-01 1.0000000000
6 p
2633.9346241 .22143925310E-02
624.00161628 .18140899141E-01
200.58528404 .86632184922E-01
75.097081525 .25649020592
30.214388474 .42658611262
12.440087567 .26200527313
3 p
45.981316002 -.20321767678E-01
6.9945654416 .32013744527
2.9686001327 .59051014555
1 p
1.2320988495 1.0000000000
1 p
.28981614974 1.0000000000
1 p
.85564606447E-01 1.0000000000
5 d
119.44887581 .10586544521E-01
35.062915293 .69601280945E-01
12.636924529 .22807035287
4.8888672922 .40301067220
1.8453195392 .41304847015
1 d
.63571158892 .19639209740
*
$end
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