|
TZV
|
|
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
|
|
|
$basis
*
f TZV
# f (11s6p) / [5s3p] {62111/411}
# SCF energy is -99.4053675904 a.u. (virial theorem = 1.999999999)
# A. Schaefer, Aug. 93
*
6 s
35479.100441 .21545014888E-03
5318.4728983 .16700686527E-02
1210.4810975 .86733211476E-02
342.85518140 .35049933175E-01
112.01943181 .11165320133
40.714740248 .25988506647
2 s
16.039678111 .39422966880
6.5038186740 .24998238551
1 s
1.5440477509 1.0000000000
1 s
.61223452862 1.0000000000
1 s
.24027979698 1.0000000000
4 p
80.233900483 .63685999134E-02
18.594010743 .44303143530E-01
5.6867902653 .16867248708
1.9511006294 .36166346255
1 p
.66970211298 .44202901491
1 p
.21651300410 .24319875730
*
$end
|
