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Brueckner Doubles variation of W1 theory (W1BD) adapted to pseudopotential: W1BDCEP theory

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Abstract

Composite methods are the combination of ab initio calculations used to achieve high precision in the face of a computational reduction. Weizmann-n theories (n = 1, 2, 3, and 4) stand out for presenting a high precision, and a version of the W1 theory is the W1BD theory that uses ab initio Brueckner Doubles (BD) methods. One way to reduce the computational cost of composite methods and maintain accuracy is to use pseudopotentials in the calculation steps; in this context, W1BDCEP composite method was developed from the respective W1BD all-electron version by considering the implementation of compact effective pseudopotential (CEP). The test set used to evaluate the theory were 8 proton affinities (PA0), 46 electron affinities (EA0), 54 ionization energies (IE0), 80 enthalpies of formation (ΔfH0), and 10 bond dissociation energies (BDE). The mean absolute deviation values (MADs) for W1BD and for the version adapted to the pseudopotential, W1BDCEP, were similar, with values of 0.97 kcal mol−1 and 1.03 kcal mol−1, respectively, when the properties PA0, EA0, IE0, and ΔfH0 were evaluated together. Comparing the versions of the theories that employ ab initio Brueckner Doubles calculations with the W1 and W1CEP theories, it is possible to observe that the W1BD and W1BDCEP theories are more accurate than the W1 theory (MADW1 = 1.25 kcal mol−1) and W1CEP (MADW1CEP = 1.44 kcal mol−1), proving the accuracy of using the BD method. Pseudopotential reduces computational time by up to 30% and thus enables more accurate calculations with less computational time.

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Acknowledgements

The authors would like to thank the PROPESQ/Federal University of Tocantins (Edital para tradução de artigos científicios da Universidade Federal do Tocantins—PROPESQ/UFT) and the Editage (www.editage.com) for English language editing.

Funding

The authors received support from CAPES (Coordenação de Aperfeiçoamento de Pessoal de Nível Superior—Coordination for the Improvement of Higher Education Personnel—Brazil), Financing Code 001 CAPES, the Center for Computational Engineering and Sciences (financial support from FAPESP—São Paulo State Research Council, grant numbers 2013/08293–7 and 2017/11485–6) and the National Center for High-Performance Processing (Centro Nacional de Processamento de Alto Desempenho – CENAPAD) in São Paulo for computational resources.

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  1. Chemistry Collegiate, Federal University of Tocantins, Campus Gurupi - Badejós, P. O. Box 66, Gurupi, Tocantins, 77 402-970, Brazil

    Thiago Soares Silva, Állefe Barbosa Cruz, Karinna Gomes Oliveira Rodrigues & Douglas Henrique Pereira

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  1. Thiago Soares Silva
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  2. Állefe Barbosa Cruz
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  3. Karinna Gomes Oliveira Rodrigues
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Contributions

Thiago Soares Silva: conceptualization, methodology, validation, formal analysis. Állefe Barbosa Cruza: visualization, software, formal analysis. Karinna Gomes Oliveira Rodrigues: writing—review and editing; visualization; software. Douglas Henrique Pereira: writing—original draft; writing—review and editing; conceptualization; methodology; formal analysis.

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Correspondence to Douglas Henrique Pereira.

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Silva, T.S., Cruz, Á.B., Rodrigues, K.G.O. et al. Brueckner Doubles variation of W1 theory (W1BD) adapted to pseudopotential: W1BDCEP theory. J Mol Model 28, 284 (2022). https://doi.org/10.1007/s00894-022-05281-x

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