Institute for Theoretical Chemistry, University of Cologne 

Pseudopotentials, ECPs 

******************************************************************************* Pseudopotentials of the Stuttgart/Cologne group (Revision: August 19, 2014) ******************************************************************************* 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.  
