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High Performance Computing in Chemistry

by J Grotendorst · Cited by 9 — The selected program packages TURBOMOLE, QUICKSTEP, and MOLPRO cover complementary models and aspects of the whole range of quantum chemical methods.

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Modern Methods and Algorithms of Quantum Chemistry

This interdisciplinary Winterschool brought together experts from the fields of quantum chemistry, computer science and applied mathematics in order to present ...

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Mathematical Methods in Quantum Chemistry

Another important aspect discussed in this report is multiscale coupling of quan- tum mechanics to molecular mechanics or molecular dynamics. Christoph Ortner.

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