Parameters for an Effective Core Potential for one nucleus. More...

Detailed Description

Parameters for an Effective Core Potential for one nucleus.

https://www.tc.uni-koeln.de/cgi-bin/pp.pl?language=en,job=getreadme https://www.molpro.net/manual/doku.php?id=effective_core_potentials

For each pseudopotential, there are 4 basic parameters: the number of core electrons, the number of l-projectors (lmax) in the one- component (non-relativistic or scalar-relativistic) 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 semi-local one-component and SO potentials, V(l) and V'(l') respectively, in the order l=0, 1, 2, ..., lmax-1; 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 l-1/2 potentials, for a given l, is multiplied by 2/(2l+1). In other words the SO potentials assumed here are just the radial prefactors of the l*s term without further prefactors. This is consistent with the basis sets from: https://www.tc.uni-koeln.de/PP/clickpse.en.html. Also see the notes from NWChem website: https://nwchemgit.github.io/ECP.html#spin-orbit-ecps

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.

Currently Core Polarization Potentials (CPPs) and SO ECPs are not implemented.

All potentials have the generic radial form: V_{l}(r) = \sum_{j}^{n_{l}} c_{j}^{l}*r**(m_{j}^{l}-2)*exp(-g_{j}^{l}*r**2)

The documentation for this module was generated from the following file:

/scratch.ssd/codes/ukrmol-in-git/source/gbtolib/source/common_obj.f90