Subject: total potential in ECP

From: skpang~at~ctimail.com
Date: Fri, 14 May 2004 00:39:12 +0800 (HKT)

Dear all,

According to Hay ECP and Wadt (LanL2DZ), the total potential
(effective core potential) is 
U(r) = UL(r) + {summation of [Ul(r)-UL(r)] from l=0 to L-1} x Pl

Is the basis sets (LanL2DZ) for 1 row transition elements :
Gaussian funcitons for f potential + (Gaussian functions for s-f +
Gaussian function for p-f + Gaussian functions for d-f) + Gaussian
function for 3s orbitals + Gaussian function for 3p orbitals + Gaussian
function for 3d orbitals?

The Pl = 1. Right?

Best regards,

Patrick

My e-mail is skpang~at~ctimail.com