Abstract
Results of high precision quantum-chemical calculations on selected diatomic molecular systems are reported. The wave function is expanded in the basis of exponentially correlated Gaussian functions. For each of the systems the Schrödinger equation is solved variationally with several lengths of this expansion, which enables the energy convergence to be studied as well as an extrapolation to infinite basis set size and an error estimation to be performed. The algorithms applied to evaluate matrix elements and the matrix diagonalization are analyzed for their scalability, and their strong and weak points are revealed.
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Kopta, P., Piontek, T., Kurowski, K., Puchalski, M., Komasa, J. (2014). Convergence of Explicitly Correlated Gaussian Wave Functions. In: Bubak, M., Kitowski, J., Wiatr, K. (eds) eScience on Distributed Computing Infrastructure. Lecture Notes in Computer Science, vol 8500. Springer, Cham. https://doi.org/10.1007/978-3-319-10894-0_33
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DOI: https://doi.org/10.1007/978-3-319-10894-0_33
Publisher Name: Springer, Cham
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