HW_4-revised.pdf - ChE 554 HW 4 Due Sunday:59 pm E Term 2020 1 For C determine the number of basis functions for the following basis sets 3-21G 631G and

HW_4-revised.pdf - ChE 554 HW 4 Due Sunday:59 pm E Term...

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ChE 554 E Term 2020 HW 4 Due: Sunday June 14, 11:59 pm 1. For C, determine the number of basis functions for the following basis sets: 3-21G, 6- 31G, and 6-31G(d). Show your work how you obtained these. That is, show your calculations on how you determined the number of primitive and contracted Gaussians. The basis set exchange would be good resource to use for this problem. 2. For this problem you are to visualize the atomic and molecular orbitals for 2 atoms and 2 simple molecules. Use the B3LYP//6-31G(d) method. For the atoms choose a “Molecular Orbitals” calculation in Webmo. For molecules, first optimize the molecules, then use this optimized geometry for a “Molecular Orbitals” calculation. In the output screen it shows the energies of different molecular orbitals and their occupancy. The Highest Occupied Molecular Orbital (or Highest Occupied Atomic Orbital) is the orbital with the highest energy that is still occupied (occupancy of 2, or 2 electrons in the orbital). The Lowest Unoccupied Molecular Orbital (or Lowest
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  • Summer '20
  • Chemistry, Atom, Electron, Molecule, Highest Occupied Molecular Orbital and Lowest Unoccupied Molecular

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