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WIREs Comput Mol Sci
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Gator: A Python‐driven program for spectroscopy simulations using correlated wave functions

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Abstract The Gator program has been developed for computational spectroscopy and calculations of molecular properties using real and complex propagators at the correlated level of wave function theory. Currently, the focus lies on methods based on the algebraic diagrammatic construction (ADC) scheme up to the third order of perturbation theory. An auxiliary Fock matrix‐driven implementation of the second‐order ADC method for excitation energies has been realized with an underlying hybrid MPI/OpenMP parallelization scheme suitable for execution in high‐performance computing cluster environments. With a modular and object‐oriented program structure written in a Python/C++ layered fashion, Gator additionally enables time‐efficient prototyping of novel scientific approaches, as well as interactive notebook‐driven training of students in quantum chemistry. This article is categorized under: Computer and Information Science > Computer Algorithms and Programming Electronic Structure Theory > Ab Initio Electronic Structure Methods Software > Quantum Chemistry
Gator program capabilities and module overview
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UV/vis spectra of noradrenaline in vacuum and solution. Continuous lines show the convoluted stick spectra, obtained from a Lorentzian function with γ = 0.124 eV. Dots depict the one‐photon absorption cross section σ(ω) computed with complex polarization propagator (CPP)
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Properties of furan (top) and thiophene (bottom): (left) isotropic polarizability at imaginary frequencies, , along with the resulting C6 dispersion coefficient; (mid) UV absorption cross section, σ(ω), and oscillator strengths; (right) X‐ray absorption cross section, σ(ω), and oscillator strengths at the near carbon K‐edge together with insets showing the experimental spectra48, 49 digitized with WebPlotDigitizer50
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Gator program input file for performing the core valence separation‐complex polarization propagator‐algebraic diagrammatic construction (CVS‐CPP‐ADC(2)) spectrum calculation shown in Figure 3
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Gator notebook mode: The notebook input for the calculation of the X‐ray absorption spectrum of water (upper left) and program output (lower left), focusing only on information for the requested five excited states. The resulting spectrum plot is shown on the right
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Scaling of the construction of molecular orbital (MO) integrals and ADC(2) σ‐vectors with respect to the number of contracted basis functions. Results are obtained for guanine oligomers using the def2‐SVP basis set (203 contracted basis functions per guanine). Calculations were performed on standard cluster nodes (Intel Xeon Haswell, 32 cores, 64 GB)
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Browse by Topic

Software > Quantum Chemistry
Electronic Structure Theory > Ab Initio Electronic Structure Methods
Computer and Information Science > Computer Algorithms and Programming

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