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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…
Prediction of electronic couplings for molecular charge transfer using optimally-tuned range-separated hybrid functionals
Debashree Manna, Jochen Blumberger, Jan M. L. Martin +1
Electronic coupling matrix elements are important to the theoretical description of electron transfer processes. However, they are notoriously difficult to obtain accurately from t…
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…
A Simple 'Range Extender' for Basis Set Extrapolation Methods for MP2 and Coupled Cluster Correlation Energies
Jan M. L. Martin
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 res…