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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
*
ar TZV
# ar (14s9p) / [5s4p] {73211/6111}
# SCF energy is -526.8026635908 a.u. (virial theorem = 1.999999993)
# A. Schaefer, Aug. 93
*
7 s
79111.422998 .51029325002E-03
11864.746009 .39463036981E-02
2700.1642973 .20307073910E-01
763.95943485 .79691825214E-01
248.45150561 .23420623836
88.283581000 .44833849481
32.948607069 .36408167400
3 s
142.55358000 .26387407001E-01
44.163688009 .11226433999
8.9524995000 -.26178922001
2 s
4.5546920941 1.3002484998
2.1444079001 .67197237009
1 s
.60708777004 1.0000000000
1 s
.21651431999 1.0000000000
6 p
776.77541998 .22028005003E-02
183.80107018 .17694180008E-01
58.694003175 .82431293717E-01
21.701591695 .24207278863
8.5821489635 .42263558251
3.4922679161 .34151806086
1 p
1.2637426998 1.0000000000
1 p
.46607870005 1.0000000000
1 p
.15766003000 1.0000000000
*
ar TZVE
# ar (15s9p) / [6s4p] {732111/6111}
# SCF energy is -526.8028901060 a.u. (virial theorem = 2.000041627)
# A. Schaefer, Aug. 93
*
7 s
79111.422998 .51029325002E-03
11864.746009 .39463036981E-02
2700.1642973 .20307073910E-01
763.95943485 .79691825214E-01
248.45150561 .23420623836
88.283581000 .44833849481
32.948607069 .36408167400
3 s
142.55358000 .26387407001E-01
44.163688009 .11226433999
8.9524995000 -.26178922001
2 s
4.5546920941 1.3002484998
2.1444079001 .67197237009
1 s
.65888710823 1.0000000000
1 s
.29247275624 1.0000000000
1 s
.13809054729 1.0000000000
6 p
776.77541998 .22028005003E-02
183.80107018 .17694180008E-01
58.694003175 .82431293717E-01
21.701591695 .24207278863
8.5821489635 .42263558251
3.4922679161 .34151806086
1 p
1.2637426998 1.0000000000
1 p
.46607870005 1.0000000000
1 p
.15766003000 1.0000000000
*
$end
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