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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
*
al TZV
# al (14s9p) / [5s4p] {73211/6111}
# SCF energy is -241.8701524897 a.u. (virial theorem = 2.000000009)
# A. Schaefer, Aug. 93
*
7 s
37792.550772 .57047888709E-03
5668.0682165 .44093016538E-02
1289.8582841 .22630967411E-01
364.86596028 .88025644295E-01
118.57631515 .25223701612
42.024867605 .45960547169
15.499501629 .33277886014
3 s
75.208026598 .19250560190E-01
23.031408972 .87906743952E-01
3.6348797649 -.34246704535
2 s
1.6065049957 1.5106266058
.76103394581 .58071016470
1 s
.16556708849 1.0000000000
1 s
.60041577113E-01 1.0000000000
6 p
452.52303192 .23110812466E-02
107.08195049 .18568641823E-01
34.131021255 .87216237035E-01
12.587037428 .26902101523
4.9811919704 .52128324272
2.0070350900 .60271687494
1 p
.80083714374 1.0000000000
1 p
.20178927472 1.0000000000
1 p
.57895550392E-01 1.0000000000
*
al TZVE
# al (15s9p) / [6s4p] {732111/6111}
# SCF energy is -241.8704211552 a.u. (virial theorem = 2.000152563)
# A. Schaefer, Aug. 93
*
7 s
37792.550772 .57047888709E-03
5668.0682165 .44093016538E-02
1289.8582841 .22630967411E-01
364.86596028 .88025644295E-01
118.57631515 .25223701612
42.024867605 .45960547169
15.499501629 .33277886014
3 s
75.208026598 .19250560190E-01
23.031408972 .87906743952E-01
3.6348797649 -.34246704535
2 s
1.6065049957 1.5106266058
.76103394581 .58071016470
1 s
.93021145626 1.0000000000
1 s
.17458043537 1.0000000000
1 s
.62843560894E-01 1.0000000000
6 p
452.52303192 .23110812466E-02
107.08195049 .18568641823E-01
34.131021255 .87216237035E-01
12.587037428 .26902101523
4.9811919704 .52128324272
2.0070350900 .60271687494
1 p
.80083714374 1.0000000000
1 p
.20178927472 1.0000000000
1 p
.57895550392E-01 1.0000000000
*
$end
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