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A Modern-Fortran Program for Chemical Kinetics on Top of Anharmonic Vibrational Calculations

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Computational Science and Its Applications – ICCSA 2019 (ICCSA 2019)

Part of the book series: Lecture Notes in Computer Science ((LNTCS,volume 11624))

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Abstract

We discuss the design and implementation of StarRate, a modern-Fortran program for the calculation of chemical kinetics coupled to anharmonic vibrational perturbative treatments. The program is written in the F language, a carefully crafted subset of Fortran 95, and is conceived in an object-based programming paradigm, i.e. the set of object-oriented programming features supported by Fortran 90/95. StarRate is made up of three main modules handling the involved molecular species, the elementary reaction steps, and the whole reaction scheme. Input data are accessed through an XML interface based on a cross-code hierarchical data format granting interoperability with popular electronic-structure packages and with the graphical interface of the Virtual Multifrequency Spectrometer developed in our group. Data parsing is performed through versatile Python scripts. Test calculations on the isomerization reaction of C-cyanomethanimine using anharmonic densities of states obtained with a development version of Gaussian are reported together with an account of ongoing developments.

The research leading to these results has received funding from Scuola Normale Superiore through project “DIVE: Development of Immersive approaches for the analysis of chemical bonding through Virtual-reality Environments” (SNS18_B_RAMPINO) and program “Finanziamento a supporto della ricerca di base” (SNS_RB_RAMPINO). The authors are grateful to Dr. Daniele Licari (Scuola Normale Superiore) for fruitful discussions.

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Notes

  1. 1.

    Cardelli and Wegner identify using user-defined types for identity and classification without inheritance as object-based programming [6].

  2. 2.

    The partition function Q(T) can as well be computed from the density of states \(\rho (E)\) by a Laplace transform:

    figure a

    with \(k_\mathrm {B}\) being the Boltzmann constant and T being the absolute temperature.

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Authors and Affiliations

  1. Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126, Pisa, Italy

    Surajit Nandi, Danilo Calderini, Julien Bloino, Sergio Rampino & Vincenzo Barone

Authors
  1. Surajit Nandi
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  2. Danilo Calderini
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  3. Julien Bloino
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  4. Sergio Rampino
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  5. Vincenzo Barone
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Corresponding author

Correspondence to Sergio Rampino .

Editor information

Editors and Affiliations

  1. Covenant University, Ota, Nigeria

    Sanjay Misra

  2. University of Perugia, Perugia, Italy

    Osvaldo Gervasi

  3. University of Basilicata, Potenza, Italy

    Beniamino Murgante

  4. Saint Petersburg State University, Saint Petersburg, Russia

    Elena Stankova

  5. Saint Petersburg State University, Saint Petersburg, Russia

    Vladimir Korkhov

  6. Polytechnic University of Bari, Bari, Italy

    Carmelo Torre

  7. University of Minho, Braga, Portugal

    Ana Maria A.C. Rocha

  8. Monash University, Clayton, VIC, Australia

    David Taniar

  9. Kyushu Sangyo University, Fukuoka, Japan

    Bernady O. Apduhan

  10. Polytechnic University of Bari, Bari, Italy

    Eufemia Tarantino

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Nandi, S., Calderini, D., Bloino, J., Rampino, S., Barone, V. (2019). A Modern-Fortran Program for Chemical Kinetics on Top of Anharmonic Vibrational Calculations. In: Misra, S., et al. Computational Science and Its Applications – ICCSA 2019. ICCSA 2019. Lecture Notes in Computer Science(), vol 11624. Springer, Cham. https://doi.org/10.1007/978-3-030-24311-1_29

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  • DOI: https://doi.org/10.1007/978-3-030-24311-1_29

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