


Institut für Theoretische Chemie 

Pseudopotentiale, ECPs 









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Pseudopotentials of the Stuttgart/Cologne group
(Revision: July 09, 2009)
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The energyconsistent pseudopotentials of the Stuttgart/Cologne group are semi
local pseudopotentials adjusted to reproduce atomic valenceenergy spectra.
The adjustment of the pseudopotential parameters has been done in fully nume
rical calculations, valence basis sets have been generated aposteriori via
energy optimization. The complete set of potentials includes onecomponent
(nonrelativistic and scalarrelativistic) effectivecore potentials (ECP),
spinorbit (SO) and corepolarization potentials (CPP); only the onecomponent
ECPs are listed in full, in the present file. The energyconsistent pseudo
potentials are under continuous development and extension, for information
contact:
Michael Dolg (m.dolg@unikoeln.de)
Kirk A. Peterson (kipeters@wsu.edu)
Peter Schwerdtfeger (p.a.schwerdtfeger@massey.ac.nz)
Hermann Stoll (stoll@theochem.unistuttgart.de).
Library keywords are of the form ECPnXY; n is the number of core electrons
which are replaced by the pseudopotential, X denotes the reference system
used for generating the pseudopotential (X=S: singlevalenceelectron ion;
X=M: neutral atom), and Y stands for the theoretical level of the reference
data (Y=HF: HartreeFock; Y=WB: quasirelativistic; Y=DF: relativistic).
For one or twovalence electron atoms SDF is a good choice, while other
wise MWB or MDF is recommended. (For light atoms, or for the discussion
of relativistic effects, the corresponding SHF, MHF pseudopotentials may
be useful.) The same keyword applies to the set of pseudopotential para
meters and the corresponding optimized valence basis sets.
For each pseudopotential, the keyword is immediately followed by 4 parameters:
the number of core electrons, the number of lprojectors (lmax) in the one
component (nonrelativistic or scalarrelativistic) ECP, the number of l
projectors (lmax') of the SO potential (if given; lmax'=0 otherwise), and
the total number of parameters listed below the commentary line. The latter
parameters provide information on V(lmax) first, and then for the semilocal
onecomponent and SO potentials, V(l) and V'(l') respectively, in the order
l=0, 1, 2, ..., lmax1; l'=1, 2, ..., lmax'. For each V(l) or V'(l'), the
number of terms of the form A(i)*r**(n(i)2)*exp(a(i)*r**2) is given first,
and then the parameters specifying the individual terms in the sequence
n(1),a(1),A(1);n(2),a(2),A(2);..... Note that the V'(l') are defined as
radial prefactors of l*s terms, i.e., the difference of l+1/2 and l1/2
potentials, for a given l, is multiplied by 2/(2l+1).
CPP parameters (if given) are included in the commentary line of the ECPs.
The parameters are the core dipole polarizability, alpha, and the exponents,
delta and ncut, of the cutoff function (1exp(delta*r**2)**ncut multiplying
the operators of the polarizing field.
For each valence basis set of a specified symmetry (s, p, d, ...),
the number of exponents is specified first, then the number of recom
mended contractions and the contraction patterns (n.m defines the range
of primitives to be contracted). On the following lines, the exponents
of the primitives are given first, and afterwards the sets of contraction
coefficients.


