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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
*
ga TZV
# ga (17s12p6d) / [6s5p2d] {842111/63111/51}
# only 2 p GTOs for 4p AO
# SCF energy is -1923.2179912187 a.u. (virial theorem = 1.999999998)
# R. Ahlrichs, Sept. 93
*
8 s
435548.66254 .23646329650E-03
65289.589031 .18335271776E-02
14858.784256 .95371863081E-02
4205.9734729 .38803412468E-01
1369.6416431 .12661604848
492.30348905 .30175310292
191.41923233 .43543934218
75.840558665 .23282363780
4 s
474.30810613 -.26743707958E-01
147.10297560 -.12654657542
23.982599435 .58840346839
10.298230094 .56324271589
2 s
16.050381430 -.24516439508
2.6988468784 .74578049593
1 s
1.1428588736 1.0000000000
1 s
.20217652251 1.0000000000
1 s
.71980152032E-01 1.0000000000
6 p
2432.0171070 .22434065928E-02
576.12049582 .18342265336E-01
185.11584354 .87279697167E-01
69.246572556 .25684868351
27.818107777 .42398378107
11.420229938 .25701340043
3 p
42.819661530 -.19326519119E-01
6.3885901000 .31571386917
2.6698993326 .57617792822
1 p
1.0781783834 1.0000000000
1 p
.22796559371 1.0000000000
1 p
.62836234833E-01 1.0000000000
5 d
103.92331829 .11464613652E-01
30.371094389 .73625747383E-01
10.872078097 .23505107382
4.1549137954 .40318563513
1.5345659145 .40824748152
1 d
.51114263830 .20502439263
*
$end
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