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The S66 noncovalent interactions benchmark reconsidered using explicitly correlated methods near the basis set limit
Manoj K. Kesharwani, Amir Karton, Nitai Sylvetsky +1
The S66 benchmark for noncovalent interactions has been re-evaluated using explicitly correlated methods with basis sets near the one-particle basis set limit. It is found that pos…
The aug-cc-pVnZ-F12 Basis Set Family: Correlation Consistent Basis Sets for Explicitly Correlated Benchmark Calculations on Anions and Noncovalent Complexes
Nitai Sylvetsky, Manoj Kumar Kesharwani, Jan M. L. Martin
We have developed a new basis set family, denoted aug-cc-pVnZ-F12 (or aVnZ-F12 for short), for explicitly correlated calculations. The sets included in this family were constructed…
MP2-F12 Basis Set Convergence for the S66 Noncovalent Interactions Benchmark: Transferability of the Complementary Auxiliary Basis Set (CABS)
Nitai Sylvetsky, Manoj Kumar Kesharwani, Jan M. L. Martin
Complementary auxiliary basis sets for F12 explicitly correlated calculations appear to be more transferable between orbital basis sets than has been generally assumed. We also fin…
Surprising Performance for Vibrational Frequencies of the Distinguishable Clusters with Singles and Doubles (DCSD) and MP2.5 Approximations
Manoj K. Kesharwani, Nitai Sylvetsky, Jan M. L. Martin
We show that the DCSD (distinguishable clusters with all singles and doubles) correlation method permits the calculation of vibrational spectra at near-CCSD(T) quality but at no mo…