لینک پاورپوینت درباره Basis Sets

دانلود پاورپوینت جامع وکامل درباره Basis Sets 51اسلاید چکیده محتوای فایل: Basis Sets Department of Chemistry National University of Singapore   We’ll look at…   •what are basis sets. •why we use basis sets. •how we use basis sets. •the physical meaning of basis sets. •basis set notation. •the quality of basis sets.   What are basis sets?   •Simply put, a basis set is a collection (set) of mathematical functions used to help solve the Schrödinger equation. •Each function is centered (has its origin) at some point in our molecule •Usually, but not always, the nuclei are used. •Each function is a function of the x,y,z coordinates of an electron.   Why use basis sets?   •We desire one or both of the following. •The electronic energy of our molecule. •The wavefunction for our molecule so that we may calculate other properties of our molecule.  E.g., dipo ...

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