Abstract
Recent advances in advanced quantum chemistry and quantum chemistry interfaced with model potentials are discussed, with the primary focus on new scalable implementations in the GAMESS electronic structure suite of programs. Applications to solvent effects and surface science are discussed.
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Gordon, M.S., Schmidt, M.W. (2003). Recent Advances in QM and QM/MM Methods. In: Sloot, P.M.A., Abramson, D., Bogdanov, A.V., Gorbachev, Y.E., Dongarra, J.J., Zomaya, A.Y. (eds) Computational Science — ICCS 2003. ICCS 2003. Lecture Notes in Computer Science, vol 2660. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-44864-0_8
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DOI: https://doi.org/10.1007/3-540-44864-0_8
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