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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
*
co TZV
# co (17s10p6d) / [6s3p3d] {842111/631/411}
# SCF energy is -1381.3838953813 a.u. (virial theorem = 1.999999986)
# calculation performed in Oh-symmetry with 3d-occupation eg**4 t2g**3
# R. Ahlrichs, Sept. 93
*
8 s
325817.01553 .22568462484E-03
48839.636453 .17499397533E-02
11114.937307 .91003134097E-02
3146.1603642 .36996256837E-01
1024.4378465 .12044269621
368.02508816 .28598731649
142.91229205 .40908312004
56.482649209 .21500145739
4 s
356.40298318 -.24767059678E-01
110.31165215 -.11702139134
17.659634834 .55215522200
7.5059030479 .53246877060
2 s
11.501807176 -.22942470077
1.9081994606 .71180933514
1 s
.79396696891 1.0000000000
1 s
.12444448829 1.0000000000
1 s
.44444645379E-01 1.0000000000
6 p
1731.1369144 .23905767685E-02
409.91750438 .19382999967E-01
131.45648578 .90905448509E-01
48.987439714 .26146681577
19.537078992 .42157264570
7.9287281634 .24571813557
3 p
31.076017584 -.29438069973E-01
4.2835180697 .55615568168
1.7022921563 .96772195064
1 p
.64202908602 1.0000000000
4 d
68.140745239 .11983845360E-01
19.685241019 .73688540475E-01
6.9322128825 .23085496779
2.6025125694 .39281059225
1 d
.94016837302 .40203412228
1 d
.30381457794 .21415606743
*
$end
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