We show that the often unsatisfactory performance of M øller-Plesset second-order perturbation theory (MP2) for the dispersion interaction between closed-shell molecules can be rectifi ed by adding a correction ΔCn=Rn, to its long-range behavior. The dispersion-corrected MP2 (MP2+ΔvdW) results are in excellent agreement with the quantum chemistry "gold standard" [coupled cluster theory with single, double and perturbative triple excitations, CCSD(T)] for a range of systems bounded by hydrogen bonding, electrostatics and dispersion forces. The MP2+ΔvdW method is only mildly dependent on the short-range damping function and consistently outperforms state-of-the-art dispersion-corrected density-functional theory
The second order perturbation theory based on the locally projected molecular orbitals is devel- ope...
This work systematically assesses the influence of reference orbitals, regularization, and scaling o...
Attenuated second order Møller-Plesset theory (MP2) captures intermolecular binding energies at equi...
We show that the often unsatisfactory performance of M øller-Plesset second-order perturbation theor...
We show that the often unsatisfactory performance of M øller-Plesset second-order perturbation theor...
We show that the often unsatisfactory performance of Møller-Plesset second-order perturbation theory...
peer reviewedWe show that the often unsatisfactory performance of Møller-Plesset second-order pertur...
The dispersion-corrected second-order Møller-Plesset perturbation theory (MP2C) approach accurately ...
The dispersion-corrected second-order Møller-Plesset perturbation theory (MP2C) approach accurately ...
Noncovalent interactions govern many important areas of chemistry, ranging from biomolecules to mole...
Noncovalent interactions govern many important areas of chemistry, ranging from biomolecules to mole...
Noncovalent interactions govern many important areas of chemistry, ranging from biomolecules to mole...
The dispersion-corrected second-order Møller–Plesset perturbation theory (MP2C) approach accurately ...
The second order perturbation theory based on the locally projected molecular orbitals is devel- ope...
The second order perturbation theory based on the locally projected molecular orbitals is devel- ope...
The second order perturbation theory based on the locally projected molecular orbitals is devel- ope...
This work systematically assesses the influence of reference orbitals, regularization, and scaling o...
Attenuated second order Møller-Plesset theory (MP2) captures intermolecular binding energies at equi...
We show that the often unsatisfactory performance of M øller-Plesset second-order perturbation theor...
We show that the often unsatisfactory performance of M øller-Plesset second-order perturbation theor...
We show that the often unsatisfactory performance of Møller-Plesset second-order perturbation theory...
peer reviewedWe show that the often unsatisfactory performance of Møller-Plesset second-order pertur...
The dispersion-corrected second-order Møller-Plesset perturbation theory (MP2C) approach accurately ...
The dispersion-corrected second-order Møller-Plesset perturbation theory (MP2C) approach accurately ...
Noncovalent interactions govern many important areas of chemistry, ranging from biomolecules to mole...
Noncovalent interactions govern many important areas of chemistry, ranging from biomolecules to mole...
Noncovalent interactions govern many important areas of chemistry, ranging from biomolecules to mole...
The dispersion-corrected second-order Møller–Plesset perturbation theory (MP2C) approach accurately ...
The second order perturbation theory based on the locally projected molecular orbitals is devel- ope...
The second order perturbation theory based on the locally projected molecular orbitals is devel- ope...
The second order perturbation theory based on the locally projected molecular orbitals is devel- ope...
This work systematically assesses the influence of reference orbitals, regularization, and scaling o...
Attenuated second order Møller-Plesset theory (MP2) captures intermolecular binding energies at equi...