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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
*
cr TZV
# cr (17s10p6d) / [6s3p3d] {842111/631/411}
# SCF energy is -1043.3331941409 a.u. (virial theorem = 2.000000095)
# R. Ahlrichs, Sept. 93
*
8 s
254477.80704 .23386945693E-03
38131.797054 .18142601800E-02
8675.2930607 .94363925721E-02
2455.0099848 .38343639367E-01
799.16217787 .12459194837
286.90021489 .29489696029
111.25413232 .41846149607
43.864152636 .21633763420
4 s
279.32669173 -.23450908111E-01
86.274732376 -.11080370027
13.555756113 .53028965842
5.6978112751 .51603516947
2 s
8.5636582615 -.38109545675
1.3988296768 1.1991591436
1 s
.57288171116 1.0000000000
1 s
.90096171317E-01 1.0000000000
1 s
.34125885135E-01 1.0000000000
6 p
1306.4398864 .24277326185E-02
309.25311441 .19544041017E-01
98.996273963 .90651794553E-01
36.756916451 .25699279154
14.566657077 .40935504891
5.8739937432 .23729388849
3 p
22.890999695 -.28166026613E-01
3.0855001822 .56034120148
1.2132329118 .98119019650
1 p
.44931680699 1.0000000000
4 d
43.720074476 .13622964026E-01
12.391242652 .78935180133E-01
4.2639442006 .23833840000
1.5525221790 .39526851122
1 d
.53761929485 .41061717056
1 d
.16493173074 .24440410795
*
cr TZV.5D
# cr (17s10p6d) / [6s3p3d] {842111/631/411}
# SCF energy is -1043.2888387328 a.u. (virial theorem = 1.999999997)
# optimized for atomic state Cr(5D)
# R. Ahlrichs, Sept. 93
*
8 s
253660.85232 .23066652282E-03
38032.052406 .17879328367E-02
8656.7556522 .92933459688E-02
2451.0794344 .37728753285E-01
798.42749974 .12246575850
286.83784069 .28961028894
111.29538753 .41099010689
43.892621395 .21280135087
4 s
278.89827829 -.24553319302E-01
86.169063408 -.11577382720
13.580977310 .55183488277
5.7182677383 .54140302958
2 s
8.5456559965 -.23446904125
1.4138560224 .73035963156
1 s
.59800383008 1.0000000000
1 s
.10009400925 1.0000000000
1 s
.37239900162E-01 1.0000000000
6 p
1311.8053785 .24222964979E-02
310.52596567 .19509195301E-01
99.408023508 .90568115347E-01
36.914284602 .25725208168
14.632236276 .41105916745
5.9075288378 .24016886547
3 p
22.693425753 -.28438919662E-01
3.1127382148 .55285565670
1.2402966665 .97992343436
1 p
.47188473749 1.0000000000
4 d
49.993789912 .11547192018E-01
14.330979346 .69494663177E-01
4.9889329346 .22198003142
1.8672107034 .39505606400
1 d
.68091434009 .42232763208
1 d
.22563747419 .22240346395
*
$end
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