1. A Simple 'Range Extender' for Basis Set Extrapolation Methods for MP2 and Coupled Cluster Correlation Energies.
- Author
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Martin, Jan M. L.
- Subjects
- *
EXTRAPOLATION , *BASIS sets (Quantum mechanics) , *QUANTUM chemistry , *CHEMICAL formulas , *PHYSICAL & theoretical chemistry - 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≥5, the CCSD extrapolations of both the Schwenke and Varandas type are functionally equivalent to E(L)=E∞+A.(L-0.30)-3, i.e., E∞=E(L)+[E(L)-E(L-1)]/([(L-0.30)/(L-1.30)]³-1). [ABSTRACT FROM AUTHOR]
- Published
- 2018
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