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Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Detailed benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller–Plesset methods for intermolecular interactions, and tests of the accuracy of implicit solvation models are provided. Expand
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability.
A wide range of new theoretical methods and analyses have been added to the code base, including functional-group and open-shell symmetry adapted perturbation theory, density-fitted coupled cluster with frozen natural orbitals, orbital-optimized perturbations and coupled-cluster methods, and the "X2C" approach to relativistic corrections, among many other improvements. Expand
Psi4: an open‐source ab initio electronic structure program
The Psi4 program is a new approach to modern quantum chemistry, encompassing Hartree–Fock and density‐functional theory to configuration interaction and coupled cluster and offers flexible user input built on the Python scripting language that enables both new and experienced users to make full use of the program's capabilities. Expand
An assessment of theoretical methods for nonbonded interactions: comparison to complete basis set limit coupled-cluster potential energy curves for the benzene dimer, the methane dimer,
Large, correlation-consistent basis sets have been used to very closely approximate the coupled-cluster singles, doubles, and perturbative triples of CCSD(T), and these benchmark potential energy curves are used to assess the performance of several methods for nonbonded interactions. Expand
Wavefunction methods for noncovalent interactions
Noncovalent interactions remain poorly understood despite their importance to supramolecular chemistry, biochemistry, and materials science. They are an ideal target for theoretical study, whereExpand
Improvement of the coupled-cluster singles and doubles method via scaling same- and opposite-spin components of the double excitation correlation energy.
Results suggest that the spin-component scaled CCSD (SCS-CCSD) method will outperform all MP2 type methods considered for describing intermolecular interactions and is a reliable, lower cost alternative to the C CSD(T) method. Expand
Reactive desorption electrospray ionization mass spectrometry (DESI-MS) of natural products of a marine alga
Optimized DESI protocols allowed the direct and unambiguous detection of bromophycolides, including A, B, and E, from the surface of untreated algal tissue, and indicated that sensitiviity could be greatly enhanced by means of dynamic complexation of these antibiotics with various small anions during the dynamic desorption process. Expand
Challenges of laser-cooling molecular ions
The direct laser cooling of neutral diatomic molecules in molecular beams suggests that trapped molecular ions can also be laser cooled. The long storage time and spatial localization of trappedExpand
Assessment of the Performance of DFT and DFT-D Methods for Describing Distance Dependence of Hydrogen-Bonded Interactions.
The SAPT results confirm that the contribution of dispersion and induction are significant at and near equilibrium, although electrostatics dominate and among the DFT/DFT-D techniques, the best overall results are obtained. Expand
Basis set consistent revision of the S22 test set of noncovalent interaction energies.
The consistent, slight underestimation of the interaction energies computed by the SCS-CCSD method suggests that the method has the potential to become even more accurate with a reoptimization of its parameters for noncovalent interactions. Expand