Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 10, Issue 5, Pages 2085-2090Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct500174q
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Funding
- Lise Meitner-Minerva Center for Computational Quantum Chemistry
- Helen and Martin Kimmel Center for Molecular Design
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We consider basis set convergence and the effect of various approximations to CCSD(T)-F12 for a representative sample of harmonic frequencies (the HFREQ2014 set). CCSD(T*)(F12*)/cc-pVDZ-F12 offers a particularly favorable compromise between accuracy and computational cost: its RMSD <3 cm(-1) from the valence CCSD(T) limit is actually less than the remaining discrepancy with the experimental value at the valence CCSD(T) limit (about 5 cm(-1) RMSD). CCSD(T)-F12a and CCSD(T)-F12b appear to benefit from error compensation between CCSD and (T).
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