Effective core potential approach

Effective Core Potential Approaches to the Chemistry of the Heavier Elements. 

Thomas R. Cundari, Michael T. Benson, M. Leigh Lutz, and Shaun O. Sommerer, Effective Core Potential Approaches to the Chemistry of the Heavier Elements. 

Frenking G, Antes 1, Bohme M, Dapprich S, Ehlers AW, Jonas V, Neuhaus A, Otto M, Stegmann R, Veldkamp A, Vyboishchikov SF (1996) Pseudopotential calculations of transition metal compounds - scope and limitations. In lipkowitz KB, Boyd DB (eds) Reviews in computational chemistry, vol 8, VCH Publishers, New York, p 63 Cundaii TR, Benson MT, Lutz ML, Sommerer SO (1996) Effective core potential approaches to the chemistry of the heavier elements. In Lipkowitz KB, Boyd DB (eds) Reviews in computational chemistry, vol 8. VCH Publishers, New York, p 145 Krauss M, Stevens WJ (1984) Annu Rev Phys Chem 35 357 Hiilsen M, Weigand A, Dolg M (2009) Theor Chem Acc 122 23 Kahn LR, Hay PJ, Cowan RD (1978) J Chem Phys 68 2386 Figgen D, Peterson KA, StoU H (2008) J Chem Phys 128 034110... 

Keywords Spin-orbit interaction Density functional theory Spin-orbit DFT Effective core potential approach... 

The RECP method is an extension of the nomelativis-tic effective core potential approach [30], which has been reviewed by Krauss and Stevens [31]. RECPs are obtained by several algorithms, particularly from wave functions from relativistic atomic calculations [32-34] and from fitting the energy results from all-electron atomic calculations [20]. Corresponding spin-orbit operators are obtained as part of the same process [22, 33] or by a separate process [35]. 

If we now consider a large molecule with many light atoms and only one heavy atom, we would like to have a method at hand that treats only the heavy atom with elaborate relativistic methods. For instance, if the DKH transformation is only performed in the atomic basis set of the heavy atom, one can easily see how this could eventually be accomplished (cf. section 12.5). The effective-core potential approach is another such method, and is discussed later in this chapter. 

---