Efficient Method for Calculating Effective Core Potential Integrals.
J Phys Chem A
; 122(11): 3066-3075, 2018 Mar 22.
Article
en En
| MEDLINE
| ID: mdl-29465999
ABSTRACT
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 that the resulting errors are chemically insignificant for a range of molecular properties. The new algorithm is available in Q-Chem 5.0 and is significantly faster than the ECP implementations in Q-Chem 4.4, GAMESS (US) and Dalton 2016.
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Bases de datos:
MEDLINE
Idioma:
En
Revista:
J Phys Chem A
Asunto de la revista:
QUIMICA
Año:
2018
Tipo del documento:
Article
País de afiliación:
Australia