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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.
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.
Ab initio calculation of molecular chiroptical properties
This review describes the first-principles calculation of chiroptical properties such as optical rotation, electronic and vibrational circular dichroism, and Raman optical activity. Recent years have
Vibrational frequencies and spectroscopic constants from quartic force fields for cis-HOCO: the radical and the anion.
These results are immediately applicable to dissociative photodetachment experiments which initially draw on the cis-HOCO anion since it is the most stable conformer of the anion and is used to gain insight into the portion of the OH + CO potential surface where the HOCO radical is believed to form.
Local correlation in coupled cluster calculations of molecular response properties
Abstract We have extended the local coupled cluster approach of Pulay and Saebo, which has seen great success in the computation of ground-state energies, to molecular response properties such as
The current state of ab initio calculations of optical rotation and electronic circular dichroism spectra.
Comparison between coupled cluster linear response theory and experimental data yields encouraging results for small to medium-sized chiral molecules including rigid species such as (S)-2-chloropropionitrile and (P)-[4]triangulane, as well as conformationally flexible moleculessuch as (R)-epichlorohydrin.
Psi4 1.4: Open-source software for high-throughput quantum chemistry.
A rewrite of the top-level computation driver, and concomitant adoption of the MolSSI QCARCHIVE INFRASTRUCTURE project, makes the latest version of PSI4 well suited to distributed computation of large numbers of independent tasks.
Sources of error in electronic structure calculations on small chemical systems.
The CCSD(T) method is found to provide results that are closer to the CCSDTQ and full configuration-interaction results than the less approximate CCS DT method.
M2@C79N (M = Y, Tb): isolation and characterization of stable endohedral metallofullerenes exhibiting M-M bonding interactions inside aza[80]fullerene cages.
Y2@C79N and Tb2@C79N have been prepared by conducting the Kratschmer-Huffman electric-arc process under 20 Torr of N2 and 280 Torr of He with metal oxide-doped graphite rods. These new