Intermolecular Interactions in Weak Donor-Acceptor Complexes from Symmetry-Adapted Perturbation and Coupled-Cluster Theory: Tetracyanoethylene-Benzene and Tetracyanoethylene-p-Xylene

First principles potential for the acetylene dimer and refinement by fitting to experiments

(2011) Claude Leforestier et al.   JOURNAL OF CHEMICAL PHYSICS

Constructing simple yet accurate potentials for describing the solvation of HCl/waterclusters in bulk helium and nanodroplets

(2011) A. Daniel Boese et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Basis set consistent revision of the S22 test set of noncovalent interaction energies

(2010) Tait Takatani et al.   JOURNAL OF CHEMICAL PHYSICS

Effects of counterpoise correction and basis set extrapolation on the MP2 geometries of hydrogen bonded dimers of ammonia, water, and hydrogen fluoride

(2010) A. Daniel Boese et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Charge-transfer in Symmetry-Adapted Perturbation Theory

(2009) Anthony J. Stone et al.   CHEMICAL PHYSICS LETTERS

Simplified CCSD(T)-F12 methods: Theory and benchmarks

(2009) Gerald Knizia et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Calculations of Intermolecular Interaction Energies Using Explicitly Correlated Coupled Cluster Wave Functions and a Dispersion-Weighted MP2 Method†

(2009) Oliver Marchetti et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Optimized auxiliary basis sets for explicitly correlated methods

(2008) Kazim E. Yousaf et al.   JOURNAL OF CHEMICAL PHYSICS

Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar

(2008) Kirk A. Peterson et al.   JOURNAL OF CHEMICAL PHYSICS

Stacking interactions

(2008)   PHYSICAL CHEMISTRY CHEMICAL PHYSICS