Efficient Method for Calculating Effective Core Potential Integrals
Effective core potential (ECP) integrals are among the most difficult one-electron integrals to calculate due to the projection operators. The radial part of these operators may include r0, r-1, and r-2 terms. For the r0 terms, we exploit a simple analytic expression for the fundamental projected integral to derive new recurrence relations and upper bounds for ECP integrals. For the r-1 and r-2 terms, we present a reconstruction method that replaces these terms by a sum of r0 terms and show...[Show more]
|Collections||ANU Research Publications|
|Source:||Journal of Physical Chemistry A|
|01_McKenzie_Efficient_Method_for_2018.pdf||1.59 MB||Adobe PDF||Request a copy|
Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.