|
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
*
fe TZV
# fe (17s10p6d) / [6s3p3d] {842111/631/411}
# SCF energy is -1262.4166523719 a.u. (virial theorem = 1.999999972)
# R. Ahlrichs, Sept. 93
*
8 s
300784.84637 .22806273096E-03
45088.970557 .17681788761E-02
10262.516317 .91927083490E-02
2905.2897293 .37355495807E-01
946.11487137 .12151108426
339.87832894 .28818881468
131.94425588 .41126612677
52.111494077 .21518583573
4 s
329.48839267 -.24745216477E-01
101.92332739 -.11683089050
16.240462745 .55293621136
6.8840675801 .53601640182
2 s
10.470693782 -.22912708577
1.7360039648 .71159319984
1 s
.72577288979 1.0000000000
1 s
.11595528203 1.0000000000
1 s
.41968227746E-01 1.0000000000
6 p
1585.3959970 .23793960179E-02
375.38006499 .19253154755E-01
120.31816501 .90021836536E-01
44.788749031 .25798172356
17.829278584 .41492649744
7.2247153786 .24207474784
3 p
28.143219756 -.29041755152E-01
3.8743241412 .55312260343
1.5410752281 .96771136842
1 p
.58285615250 1.0000000000
4 d
61.996675034 .11971972255E-01
17.873732552 .73210135410E-01
6.2744782934 .23103094314
2.3552337175 .39910706494
1 d
.85432239901 .41391589765
1 d
.27869254413 .21909269782
*
$end
|
