Basis Sets for Use with Core Potentials
For Average Relativistic Effective Potentials (AREPs) and corresponding
valence Spin-Orbit Operators (HSOs), see the P. A. Christiansen web-site
database at
http://www.clarkson.edu/~pac/reps.html
for Li-La, Hf-Rn. Note that for some atoms, two choices are provided.
The basis sets below are for the second (smaller-core) choices.
Additional AREPs and HSOs from P. A. Christiansen et al. are given
here. The numbers appended to the element symbols are the core sizes.
AREPs - Lanthanides
{
pr36,
sm36,
eu36
}
HSOs - Lanthanides
{
pr36,
sm36,
eu36
}
AREPs - Row 6
{
tl60,
pb60,
bi60,
po60,
at60,
rn60
}
HSOs - Row 6
{
tl60,
pb60,
bi60,
po60,
at60,
rn60
}
AREPs - Actinides
{
ac68,
th68,
th78,
pa68,
pa78,
u60,
u62,
u68,
u78,
np68,
np78,
pu68,
pu78,
am68,
am78,
cm68,
cm78
}
HSOs - Actinides
{
ac68,
th68,
th78,
pa68,
pa78,
u60,
u62,
u68,
u78,
np68,
np78,
pu68,
pu78,
am68,
am78,
cm68,
cm78
}
AREP correlation-consistent polarized Valence Double Zeta (cc-pVDZ)
{
li,
be,
b,
c,
n,
o,
f,
ne,
na,
mg,
al,
si,
p,
s,
cl,
ar
br
i
pa.68
pa.S60
u.68
u.S60
}
AREP augmented correlation-consistent pVDZ (cc-aug-pVDZ)
{
li,
be,
b,
c,
n,
o,
f,
ne
br
i
}
AREP correlation-consistent polarized Valence Triple Zeta (cc-pVTZ)
{
li,
be,
b,
c,
n,
o,
f,
ne,
na,
mg,
al,
si,
p,
s,
cl,
ar
pa.68
pa.S60
}