Gator: A Python-driven program for spectroscopy simulations using correlated wave functions

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 th...

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Bibliographic Details
Main Authors:	Brand, M. (Author), Brumboiu, I.E (Author), Dempwolff, A.L (Author), Dreuw, A. (Author), Fransson, T. (Author), Herbst, M.F (Author), Li, X. (Author), Norman, P. (Author), Rehn, D.R (Author), Rinkevicius, Z. (Author), Scheurer, M. (Author)
Format:	Article
Language:	English
Published:	John Wiley and Sons Inc 2021
Subjects:	Ab initio electronic structure methods Algebra Algebraic diagrammatic constructions Calculations Cluster computing Computation theory computational spectroscopy Computational spectroscopy Computer software Correlated wave functions Electronic structure electronic structure theory Electronic structure theory High level languages High-performance computing clusters Molecular properties Object oriented programming Object-oriented program Perturbation techniques propagator theory Quantum chemistry response theory Wave functions
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Gator: A Python-driven program for spectroscopy simulations using correlated wave functions

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