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Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These includeExpand
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Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability.
Psi4 is an ab initio electronic structure program providing methods such as Hartree-Fock, density functional theory, configuration interaction, and coupled-cluster theory. The 1.1 release representsExpand
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Isotopic fractionation during reductive dechlorination of trichloroethene by zero-valent iron: influence of surface treatment.
During reductive dechlorination of trichloroethene (TCE) by zero-valent iron, stable carbon isotopic values of residual TCE fractionate significantly and can be described by a Rayleigh model. ThisExpand
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Three-dimensional boundary-layer transition on a swept wing at Mach 3.5
Transition on a swept-wing leading-edge model at Mach 3.5 is investigated. Surface pressure and temperature measurements are obtained in the NASA Langley Research Center Supersonic Low-DisturbanceExpand
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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. The program is writtenExpand
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Conformations of [10]Annulene: More Bad News for Density Functional Theory and Second-Order Perturbation Theory
The molecular structures and relative energies of several of the lowest-energy conformations of [10]annulene (C10H10) have been investigated using the Hartree−Fock (HF) method, density functionalExpand
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Negative Ion Thermochemistry: The Sulfur Fluorides SFn/SFn- (n = 1−7)
The molecular structures and total energies of SFn and SFn- (n = 1−7) have been predicted using density functional methods. Three significant measures of electron affinity are reported:  theExpand
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Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development.
Psi4NumPy demonstrates the use of efficient computational kernels from the open-source Psi4 program through the popular NumPy library for linear algebra in Python to facilitate the rapid developmentExpand
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Chemistry as a function of the fine-structure constant and the electron-proton mass ratio
In standard computations in theoretical quantum chemistry the accepted values of the fundamental physical constants are assumed. Alternatively, the tools of computational quantum chemistry can beExpand
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PSI3: An open‐source Ab Initio electronic structure package
PSI3 is a program system and development platform for ab initio molecular electronic structure computations. The package includes mature programming interfaces for parsing user input, accessingExpand
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