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| Objectives |
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this course you will learn the following |
- Distinguish between computational, theoretical and experimental chemistry
- List useful numerical methods for chemistry.
- Assess the roles of developing computer programs and the use of public domain softwares and use the public domain softwares to do computations such as matrix diagonalization, finding roots of equations, solving differential equations and computing Fourier transforms.
- Characterize the salinet features of quantum chemical calculations and classical simulations and familiarize yourself with the terminology prevalent in the subject.
- Use public domain softwares such as GAMESS and GROMACS to do meaningful computations of chemical interest.
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