Wavefunction stability analysis without analytical electronic Hessians: application to orbital-optimised second-order Møller–Plesset theory and VV10-containing density functionals

A finite difference Davidson procedure to sidestep full ab initio hessian calculation: Application to characterization of stationary points and transition state searches

(2014) Shaama Mallikarjun Sharada et al.   JOURNAL OF CHEMICAL PHYSICS

Mechanism of the Electrocatalytic Reduction of Protons with Diaryldithiolene Cobalt Complexes

(2014) Christopher S. Letko et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

Regularized orbital-optimized second-order perturbation theory

(2013) David Stück et al.   JOURNAL OF CHEMICAL PHYSICS

ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy

(2013) Narbe Mardirossian et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data

(2011) Amir Karton et al.   CHEMICAL PHYSICS LETTERS

On the nature of electron correlation in C60

(2011) David Stück et al.   JOURNAL OF CHEMICAL PHYSICS

Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Møller-Plesset perturbation theory

(2011) Uğur Bozkaya et al.   JOURNAL OF CHEMICAL PHYSICS

Nonlocal van der Waals density functional: The simpler the better

(2010) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

Orbitals That Are Unrestricted in Active Pairs for Generalized Valence Bond Coupled Cluster Methods

(2010) Keith V. Lawler et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and Kinetics

(2009) Frank Neese et al.   Journal of Chemical Theory and Computation

Violations of N-representability from spin-unrestricted orbitals in Møller–Plesset perturbation theory and related double-hybrid density functional theory

(2009) Westin Kurlancheek et al.   MOLECULAR PHYSICS