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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Vydáno v:	Wiley interdisciplinary reviews. Computational molecular science Ročník 11; číslo 6; s. e1528 - n/a
Hlavní autoři:	Rehn, Dirk R., Rinkevicius, Zilvinas, Herbst, Michael F., Li, Xin, Scheurer, Maximilian, Brand, Manuel, Dempwolff, Adrian L., Brumboiu, Iulia E., Fransson, Thomas, Dreuw, Andreas, Norman, Patrick
Médium:	Journal Article
Jazyk:	angličtina
Vydáno:	Hoboken, USA Wiley Periodicals, Inc 01.11.2021 Wiley Subscription Services, Inc
Témata:	Ab initio electronic structure methods Algebra Algebraic diagrammatic constructions Algorithms Analytical methods Calculations Cluster computing Computation theory computational spectroscopy Computer applications Computer software Correlated wave functions Electronic structure electronic structure theory High level languages High-performance computing clusters Modular structures Molecular properties Object oriented programming Object-oriented program Parallel processing Perturbation techniques Perturbation theory propagator theory Prototyping Quantum chemistry response theory Spectroscopy Theories Training Wave functions
ISSN:	1759-0876, 1759-0884, 1759-0884
On-line přístup:	Získat plný text
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