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Computer simulation methods (2) - German …
in the previous lecture: time average versus ensemble average MC versus MD simulations equipartition theorem (=> computing T) virial theorem (=> computing P)
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Exercise:) UVspectrum)of)acrolein)
www.grs-sim.deExercise:) UVspectrum)of)acrolein)! Acrolein!=2,propenal(H 2C=CH,HC=O)! 1. Constructthe!molecule!using!Molden!! a. Use!the!molecular!editor! ! b. Save!in!Gaussian!cartesian!format!