485 citations · 714 across the 4 of their papers we have counts for
4 papers
Linear-scaling local natural orbital CCSD(T) approach for open-shell systems: algorithm, benchmarks, and large-scale applications
P. Bernát Szabó, József Csóka, Mihály Kállay +1
The extension of the highly-optimized local natural orbital (LNO) CCSD(T) method is presented for high-spin open-shell molecules. The techniques enabling the outstanding efficiency…
Interactions between Large Molecules: Puzzle for Reference Quantum-Mechanical Methods
Yasmine S. Al-Hamdani, Péter R. Nagy, Dennis Barton +3
Quantum-mechanical methods are widely used for understanding molecular interactions throughout biology, chemistry, and materials science. Quantum diffusion Monte Carlo (DMC) and co…
Relativistic general-order coupled-cluster method for high-precision calculations: Application to Al+ atomic clock
Mihaly Kallay, B. K. Sahoo, H. S. Nataraj +2
We report the implementation of a general-order relativistic coupled-cluster method for performing high-precision calculations of atomic and molecular properties. As a first applic…
W3 theory: robust computational thermochemistry in the kJ/mol accuracy range
A. Daniel Boese, Mikhal Oren, Onur Atasoylu +3
We are proposing a new computational thermochemistry protocol denoted W3 theory, as a successor to W1 and W2 theory proposed earlier [Martin and De Oliveira, J. Chem. Phys. 111, 18…