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A Simple 'Range Extender' for Basis Set Extrapolation Methods for MP2 and Coupled Cluster Correlation Energies.

Authors :
Martin, Jan M. L.
Source :
AIP Conference Proceedings; 2018, Vol. 2040 Issue 1, p020008-1-020008-4, 4p
Publication Year :
2018

Abstract

We discuss the interrelations between various basis set extrapolation formulas and show that for the nZaPa and aug-cc-pVnZ basis set formulas, for n=4-6 their behavior closely resembles the Petersson (L+a)<superscript>-3</superscript> formula with a shift a specific to the basis set family and level of theory. This is functionally equivalent to the Pansini-Varandas extrapolation for large L. This naturally leads to a simple way to extend these extrapolations to n=7 and higher. The formula is validated by comparison with newly optimized extrapolation factors for the AV{6,7}Z basis set pairs and literature values for {6,7}ZaPa. For Lā‰„5, the CCSD extrapolations of both the Schwenke and Varandas type are functionally equivalent to E(L)=E<subscript>āˆž</subscript>+A.(L-0.30)<superscript>-3</superscript>, i.e., E<subscript>āˆž</subscript>=E(L)+[E(L)-E(L-1)]/([(L-0.30)/(L-1.30)]³-1). [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
0094243X
Volume :
2040
Issue :
1
Database :
Complementary Index
Journal :
AIP Conference Proceedings
Publication Type :
Conference
Accession number :
133395983
Full Text :
https://doi.org/10.1063/1.5079050