Psi4 1.4: Open-source software for high-throughput quantum chemistry.

By Daniel G. A. Smith, L. Burns, Andrew C. Simmonett, Robert M. Parrish, M. Schieber, Raimondas Galvelis, P. Kraus, Holger Kruse, Roberto Di Remigio, Asem Alenaizan and 25 more. Journal of Chemical Physics, 2020

902 citations recorded by the source corpus.

PSI4 is a free and open-source ab initio electronic structure program providing implementations of Hartree-Fock, density functional theory, many-body perturbation theory, configuration interaction, density cumulant theory, symmetry-adapted perturbation theory, and coupled-cluster theory. Most of the methods are quite efficient, thanks to density fitting and multi-core parallelism. The program is a hybrid of C++ and Python, and calculations may be run with very simple text files or using the Python API, facilitating post-processing and complex workflows; method developers also have access to most of PSI4's core functionalities via Python. Job specification may be passed using The Molecular Sciences Software Institute (MolSSI) QCSCHEMA data format, facilitating interoperability. A rewrite of our 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. The project has fostered the development of independent software components that may be reused in other quantum chemistry programs.

Subfields: Catalysis, Materials Chemistry, Spectroscopy

View Paper: https://www.semanticscholar.org/paper/0838620f23bf0e54b48cf7907573e2d50d9e3acc

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Citations in the corpus

GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (2022, methodology): “Then we use the chemical toolkit PSI4 (Smith et al., 2020) to calculate each conformer’s energy E and HOMOLUMO gap , and compare the average energy E, lowest energy Emin, average gap ∆ , minimum gap ∆ min, and maximum gap ∆ max with the ground truth.”
Predicting Molecular Conformation via Dynamic Graph Score Matching (2021, methodology): “In specific, we first use the models to generate 50 conformations for each molecular graph in a subset of GEOM-QM9 [34], and use PSI4 [37], a quantum chemical toolkit, to calculate each conformation’s energy and HOMO-LUMO gap.”
DiGress: Discrete Denoising diffusion for graph generation (2022, methodology): “To do so, we use RdKit (Landrum et al., 2006) to produce conformers of the generated graphs, and then Psi4 (Smith et al., 2020) to estimate the values of µ and HOMO.”
SE(3)-equivariant prediction of molecular wavefunctions and electronic densities (2021, background): “Note that the training process for SchNOrb requires data augmentation via random rotations to approximate the equivariance relation between wavefunction and molecular orientation, while PhiSNet preserves exact equivariance.”
QMugs, quantum mechanical properties of drug-like molecules (2022, methodology): “Single-point properties as well as wave functions were computed with the Psi4 software suite 37 for all the conformers (~2.0 M) present in the database.”