Title

Optimal cloud use of quartic force fields: The first purely commercial cloud computing based study for rovibrational analysis of SiCH−

Document Type

Article

Publication Date

8-27-2015

Publication Title

International Journal of Quantum Chemistry

DOI

https://doi.org/10.1002/qua.24997

ISSN

1097-461X

Abstract

Commercial cloud computing (CCC) has the promise of an untold number of computing nodes available for the researcher as long as he or she has the financial means to absorb these costs and the administrative skills necessary to effectively utilize the resources. The key is finding how to maximize parallelization for a minimum of monetary and management costs. Previous work has shown that CCC resources are viable for use on large numbers of small‐to‐medium sized quantum chemical computations. Composite energy quartic force fields (QFFs) are a highly‐attractive platform for subsequent testing of CCC resources to find the proper balance between time savings of the cloud versus monetary expenditure. Use of this type of potential energy surface has lead to highly‐accurate rovibrational data in earlier work. QFFs use large numbers of stand‐alone energies that have to be computed for various molecular geometries. At each geometry, different methods and/or basis sets are used to efficiently generate accurate representations of the nuclear potential. For this initial study, the small molecular anion, SiCH− of interest in astrochemistry, is chosen for analysis as it can be done cheaply on the cloud while still providing insight into the nature of CCC usage. Additionally, no rovibrational data exists for this molecule making it the first molecule quantum chemically computed purely via CCC tools.

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