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The PQS Style Input File
Table 3.5: CEP pseudopotential basis
Name
Type
cep-4g large core, minimal basis
cep-31 large core, double-zeta basis
cep-121 large core, triple-zeta basis
Note:
Available Elements
H–Rn
H–Rn
H–Rn
The different contractions of the CEP basis apply only to elements H–Ar
Table 3.6: LANL relativistic ECP
Name
lanl1mb
lanl1dz
lanl2mb
lanl2dz
lanl2dzdp
Note:
Type
large core, minimal basis
large core, double-zeta basis
small core, minimal basis
small core, double-zeta basis
ditto, plus diffuse and polarization
Available Elements
H–La, Hf–Bi
H–La, Hf–Bi
H–La, Hf–Bi
H–La, Hf–Bi, U–Pu
H, C–F, Si–Cl, Ge–Br, Sn–I, Pb, Bi
The lanl1 and lanl2 basis differ only for metals K–La, Hf–Au
In this set there are both large core and small core pseudopotentials, available with a minimal and
a double-zeta valence basis. They are listed in Table 3.6.
• Christiansen-Ross-Ermler-Nash-Bursten (CRENB) shape-consistent relativistic ECP [5].
In this set there are large core pseudopotentials coupled with a small valence basis, and small core
pseudopotentials coupled with a large valence basis. They are listed in Table 3.7.
• Stuttgart-Cologne relativistic ECP [6]
Several large and small core ECPs, coupled with a variety of valence basis are available from this
set, see Table 3.8. We have organized them into two main library files, for large core and small
core pseudopotentials, covering a large number of elements, plus additional sets covering only a
limited number of elements but with some special ECPs or valence basis definitions. Additional
pseudopotentials and basis sets can be downloaded from the Stuttgart-Cologne group web page at
http://www.theochem.uni-stuttgart.de/pseudopotentials/index.en.html.
• Karlsruhe def2 basis sets [7].
Basis sets of split-valence, triple-zeta valence and quadruple-zeta valence quality for H–Rn (except
lanthanides) developed by the Ahlrichs group at Karlsruhe, Germany. These basis sets use the
Stuttgart–Cologne pseudopotentials (above) commencing with Rb (fourth row and greater). Two
sets of polarization functions are available, see Table 3.9. The central idea behind these basis sets
is a balanced description (similar errors) across the entire periodic table at each basis set level.
Parallel Quantum Solutions
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