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
*
na TZV
# na (14s6p) / [5s2p] {73211/51}
# SCF energy is -161.8514841731 a.u. (virial theorem = 1.999999986)
# R. Ahlrichs, Sept. 93
*
7 s
26041.109927 .61806342811E-03
3906.1268548 .47748604414E-02
888.97454993 .24471684829E-01
251.45497961 .94755394977E-01
81.650143512 .26867496920
28.904158401 .47925475440
10.625782932 .33248591469
3 s
53.769410179 .19527731872E-01
16.308243025 .92648010794E-01
2.3730384125 -.39938670172
2 s
.95730772603 1.6428595391
.40806460959 .55692596966
1 s
.49967582329E-01 1.0000000000
1 s
.19268616250E-01 1.0000000000
5 p
138.07979989 .57951891929E-02
32.232700393 .41620846251E-01
9.9816075360 .16281916885
3.4822033928 .36011784647
1.2299134620 .44858979889
1 p
.41743959423 .23040759559
*
$end
|