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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
*
cl TZV
# cl (14s9p) / [5s4p] {73211/6111}
# SCF energy is -459.4694074024 a.u. (virial theorem = 2.000000000)
# A. Schaefer, Aug. 93
*
7 s
69507.990945 .54314897497E-03
10426.156880 .41990463961E-02
2373.2334061 .21592141679E-01
671.56420071 .84598850094E-01
218.41999790 .24757249724
77.572249714 .47016930228
28.888815277 .37436370716
3 s
127.10527185 .25182166603E-01
39.339582961 .10786112456
7.6740679989 -.27408821574
2 s
3.8745627630 1.3213875014
1.8385832573 .68636955368
1 s
.50229057542 1.0000000000
1 s
.17962723420 1.0000000000
6 p
666.50423284 .23632663836E-02
157.64241690 .18879300374E-01
50.262520978 .87206341273E-01
18.536078105 .25285612970
7.2940532777 .43507154820
2.9433248995 .35026513165
1 p
1.0404970818 1.0000000000
1 p
.38456415080 1.0000000000
1 p
.13069642732 1.0000000000
*
cl TZVE
# cl (15s9p) / [6s4p] {732111/6111}
# SCF energy is -459.4695875188 a.u. (virial theorem = 2.000032359)
# A. Schaefer, Aug. 93
*
7 s
69507.990945 .54314897497E-03
10426.156880 .41990463961E-02
2373.2334061 .21592141679E-01
671.56420071 .84598850094E-01
218.41999790 .24757249724
77.572249714 .47016930228
28.888815277 .37436370716
3 s
127.10527185 .25182166603E-01
39.339582961 .10786112456
7.6740679989 -.27408821574
2 s
3.8745627630 1.3213875014
1.8385832573 .68636955368
1 s
.54448582516 1.0000000000
1 s
.24338267375 1.0000000000
1 s
.11637838765 1.0000000000
6 p
666.50423284 .23632663836E-02
157.64241690 .18879300374E-01
50.262520978 .87206341273E-01
18.536078105 .25285612970
7.2940532777 .43507154820
2.9433248995 .35026513165
1 p
1.0404970818 1.0000000000
1 p
.38456415080 1.0000000000
1 p
.13069642732 1.0000000000
*
$end
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