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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
*
ca TZV
# ca (17s10p) / [6s3p] {842111/631}
# SCF energy is -676.7454954063 a.u. (virial theorem = 2.000000006)
# R. Ahlrichs, Sept. 93
*
8 s
172517.32685 .23317502546E-03
25861.519275 .18076521980E-02
5885.6618668 .93943844255E-02
1665.9730031 .38108409009E-01
542.36718148 .12331203853
194.57803492 .29004470954
75.303597636 .40587151157
29.574062589 .20398410743
4 s
191.20074660 -.24419759759E-01
58.840299883 -.11547027448
8.9642540845 .56356636717
3.6856960541 .56709682704
2 s
5.2464289726 -.22825334325
.84862621528 .72625219172
1 s
.36743300538 1.0000000000
1 s
.66821582613E-01 1.0000000000
1 s
.26759730445E-01 1.0000000000
6 p
836.97262058 .25258346092E-02
197.93040142 .20076506686E-01
63.135558054 .91302987366E-01
23.282687170 .25247029915
9.1176444932 .39426326344
3.6336120139 .23011559492
3 p
13.494163120 -.26495021951E-01
1.8139259790 .55088108210
.71981826006 1.0280616620
1 p
.27629576992 1.0000000000
*
$end
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