114 citations · 396 across the 10 of their papers we have counts for
10 papers
Energetics of (H2O)20 Isomers by means of F12 Canonical and Localized Coupled Cluster Methods
Nitai Sylvetsky, Jan M. L. Martin
We consider the performance of combined PNO-F12 approaches for the dissociation energy of water clusters as large as (H2O)20 by comparison to canonical CCSD(T)/CBS reference values…
Performance of Localized Coupled Cluster Methods in a Moderately Strong Correlation Regime: Hückel-Möbius Interconversions in Expanded Porphyrins
Nitai Sylvetsky, Ambar Banerjee, Mercedes Alonso +1
Localized orbital coupled cluster theory has recently emerged as an nonempirical alternative to DFT for large systems. Intuitively, one might expect such methods to perform less we…
A Simple Model For Scalar Relativistic Corrections To Molecular Total Atomization Energies
Jan M. L. Martin, Nitai Sylvetsky
Scalar relativistic corrections to atomization energies of 1st-and 2nd-row molecules can be rationalized in terms of a simple additive model, linear in changes in atomic s populati…
Do CCSD and approximate CCSD-F12 variants converge to the same basis set limits? The case of atomization energies
Manoj K. Kesharwani, Nitai Sylvetsky, Andreas Köhn +2
While the title question is a clear 'yes' from purely theoretical arguments, the case is less clear for practical calculations with finite (one-particle) basis sets. To shed furthe…
Probing the basis set limit for thermochemical contributions of inner-shell correlation: Balance of core-core and core-valence contributions
Nitai Sylvetsky, Jan M. L. Martin
The inner-shell correlation contributions to the total atomization energies (TAEs) of the W4-17 computational thermochemistry benchmark have been determined at the CCSD(T) level ne…
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…