|
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
|
|
|
The text file is also avilable here
$basis
*
n TZV
# n (11s6p) / [5s3p] {62111/411}
# SCF energy is -54.3991753741 a.u. (virial theorem = 2.000000003)
# A. Schaefer, Aug. 93
*
6 s
19730.800647 .21887984991E-03
2957.8958745 .16960708803E-02
673.22133595 .87954603538E-02
190.68249494 .35359382605E-01
62.295441898 .11095789217
22.654161182 .24982972552
2 s
8.9791477428 .40623896148
3.6863002370 .24338217176
1 s
.84660076805 1.0000000000
1 s
.33647133771 1.0000000000
1 s
.13647653675 1.0000000000
4 p
49.200380510 .55552416751E-02
11.346790537 .38052379723E-01
3.4273972411 .14953671029
1.1785525134 .34949305230
1 p
.41642204972 .45843153697
1 p
.14260826011 .24428771672
*
$end
back to up
page
|
