From chemistry-request@ccl.net Thu May 13 11:36:58 2004
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Subject: total potential in ECP
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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



