Benjamin Mintz

TL;DR: 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.

TL;DR: Improvements on the original ccCA formalism include replacing the small basis set quadratic configuration interaction computation with a coupled cluster computation, employing a correction for scalar relativistic effects, utilizing the tight-d forms of the second-row correlation-consistent basis sets, and revisiting the basis set chosen for geometry optimization.

TL;DR: Interaction energies are computed for several biologically relevant hydrogen-bonded and dispersion-bound complexes that contain divalent sulfur and are useful for developing and assessing the accuracy of more approximate ab initio, density functional theory, semiempirical, and classical force field approaches.

TL;DR: The correlation consistent composite approach has been applied to the G3/05 training set of 51 energetic properties for the atoms and molecules that contain the 4p elements, Ga-Kr and is commensurate in accuracy with previous studies on lighter main group elements H-Ar.

TL;DR: A multireference composite method that is based on the correlation consistent Composite Approach (ccCA) is introduced and has been utilized to compute the potential energy surfaces (PESs) of N(2) and C(2), which provide rigorous tests of a composite method.