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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
*
si TZV
# si (14s9p) / [5s4p] {73211/6111}
# SCF energy is -288.8462948339 a.u. (virial theorem = 1.999999999)
# A. Schaefer, Aug. 93
*
7 s
44773.358078 .55914765868E-03
6717.1992104 .43206040189E-02
1528.8960325 .22187096460E-01
432.54746585 .86489249116E-01
140.61505226 .24939889716
49.857636724 .46017197366
18.434974885 .34250236575
3 s
86.533886111 .21300063007E-01
26.624606846 .94676139318E-01
4.4953057159 -.32616264859
2 s
2.1035045710 1.3980803850
1.0106094922 .63865786699
1 s
.23701751489 1.0000000000
1 s
.85703405362E-01 1.0000000000
6 p
394.47503628 .26285693959E-02
93.137683104 .20556257749E-01
29.519608742 .92070262801E-01
10.781663791 .25565889739
4.1626574778 .42111707185
1.6247972989 .34401746318
1 p
.54306660493 1.0000000000
1 p
.20582073956 1.0000000000
1 p
.70053487306E-01 1.0000000000
*
si TZVE
# si (15s9p) / [6s4p] {732111/6111}
# SCF energy is -288.8463542841 a.u. (virial theorem = 2.000004591)
# A. Schaefer, Aug. 93
*
7 s
44773.358078 .55914765868E-03
6717.1992104 .43206040189E-02
1528.8960325 .22187096460E-01
432.54746585 .86489249116E-01
140.61505226 .24939889716
49.857636724 .46017197366
18.434974885 .34250236575
3 s
86.533886111 .21300063007E-01
26.624606846 .94676139318E-01
4.4953057159 -.32616264859
2 s
2.1035045710 1.3980803850
1.0106094922 .63865786699
1 s
.25277272296 1.0000000000
1 s
.11745205245 1.0000000000
1 s
.62256813507E-01 1.0000000000
6 p
394.47503628 .26285693959E-02
93.137683104 .20556257749E-01
29.519608742 .92070262801E-01
10.781663791 .25565889739
4.1626574778 .42111707185
1.6247972989 .34401746318
1 p
.54306660493 1.0000000000
1 p
.20582073956 1.0000000000
1 p
.70053487306E-01 1.0000000000
*
$end
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