Journal Article10.1021/ACS.JPCA.7B12679
Efficient Method for Calculating Effective Core Potential Integrals
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TL;DR: A reconstruction method is presented that replaces r0, r-1, and r-2 terms by a sum of r0 terms and shows that the resulting errors are chemically insignificant for a range of molecular properties.
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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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References
General atomic and molecular electronic structure system
Michael W. Schmidt,Kim K. Baldridge,Jerry A. Boatz,Steven T. Elbert,Mark S. Gordon,Jan H. Jensen,Shiro Koseki,Nikita Matsunaga,Kiet A. Nguyen,Shujun Su,Theresa L. Windus,Michel Dupuis,John A. Montgomery +12 more
TL;DR: A description of the ab initio quantum chemistry package GAMESS, which can be treated with wave functions ranging from the simplest closed‐shell case up to a general MCSCF case, permitting calculations at the necessary level of sophistication.
20K
Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
P. Jeffrey Hay,Willard R. Wadt +1 more
TL;DR: In this article, effective core potentials (ECP) have been derived to replace the innermost core electron for third row (K), fourth row (Rb-Ag), and fifth row (Cs-Au) atoms.
14.9K
Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg
P. Jeffrey Hay,Willard R. Wadt +1 more
TL;DR: In this article, the Coulomb, exchange, and core-orthogonality effects of the chemically inert core electron in the transition metal atoms Sc to Hg have been replaced by the ab initio effective core potentials (ECP).
13.3K
Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi
Willard R. Wadt,P. Jeffrey Hay +1 more
TL;DR: In this article, a consistent set of ab initio effective core potentials (ECP) has been generated for the main group elements from Na to Bi using the procedure originally developed by Kahn.
9.7K
•Book
NIST Handbook of Mathematical Functions
Frank W. J. Olver,Daniel W. Lozier,Ronald F. Boisvert,Charles W. Clark +3 more
- 01 May 2010
TL;DR: This handbook results from a 10-year project conducted by the National Institute of Standards and Technology with an international group of expert authors and validators and is destined to replace its predecessor, the classic but long-outdated Handbook of Mathematical Functions, edited by Abramowitz and Stegun.