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A Simple 'Range Extender' for Basis Set Extrapolation Methods for MP2 and Coupled Cluster Correlation Energies
- Source :
- AIP Conference Proceedings 2040, 020008 (2018)
- 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)^{-3} 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 L\geq5, the CCSD extrapolations of both the Schwenke and Varandas type are functionally equivalent to E(L)=E_\infty+A.(L-0.30)^{-3}, i.e., E(\infty)=E(L)+[E(L)-E(L-1)]/([(L-0.30)/(L-1.30)]^3-1)<br />Comment: AIP Conference Proceedings, in press (ICCMSE-2018 issue); 4 pages, PDF
- Subjects :
- Physics - Chemical Physics
Subjects
Details
- Database :
- arXiv
- Journal :
- AIP Conference Proceedings 2040, 020008 (2018)
- Publication Type :
- Report
- Accession number :
- edsarx.1804.08844
- Document Type :
- Working Paper
- Full Text :
- https://doi.org/10.1063/1.5079050