|
TZV
|
|
README,
al,
ar,
as,
b,
be,
br,
c,
ca,
cl,
co,
cr,
cu,
f,
fe,
ga,
ge,
k,
kr,
li,
mg,
mn,
n,
na,
ne,
ni,
o,
p,
s,
sc,
se,
si,
ti,
v,
zn
|
|
|
$basis
*
be TZV
# be (11s) / [5s] {62111}
# SCF energy is -14.5725798674 a.u. (virial theorem = 1.999999986)
# R. Ahlrichs, Sept. 93
*
6 s
4700.2365626 .23584389316E-03
704.82845622 .18243791019E-02
160.43110478 .93966148224E-02
45.425347336 .36908924159E-01
14.798334125 .10897561281
5.3512452537 .21694284551
2 s
2.1542044819 .44695408857
.93363744400 .20866985771
1 s
.18791432989 1.0000000000
1 s
.74648267947E-01 1.0000000000
1 s
.32650484598E-01 1.0000000000
*
$end
|
