Homework 6.pdf - 1 Explain the following terms a MP2 Moller Plesset perturbation theory is the Hamiltonian operator using the HartreeFock operator plus

Homework 6.pdf - 1 Explain the following terms a MP2 Moller...

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1. Explain the following terms: a. MP2 Moller Plesset perturbation theory is the Hamiltonian operator using the Hartree- Fock operator plus a perturbing operator that is multiplied by a lambada (which equals 0-1). The lambada and perturbing operator act as a correction to the Hartree-Fock Hamiltonian operator. MP2 take the base level energy and adds two correctional energies(MP1 and MP2) b. CI Configuration interaction is a post-Hartree Fock linear variational method for solving the nonrelativistic Schrödinger equation within the Born Oppenheimer approximation for a quantum chemical multi-electron system c. CCSD Couple cluster single and double excitations. It is used in coupled clusters to expand excitations states to solve for the wavefunction. d. G2 The G2 method is known for giving accurate thermochemistry energies. It is an approximate higher order method. It starts with a basic geometry optimization using MP2 method. Then that geometry to collect the different energies and effect. These include: zero point vibrational energy, polarization effects, diffusion effects, higher order effects, large basis set effects, and finally a core valence correction. Then we would add there together to get the G2 energy.
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  • Summer '20
  • Computational chemistry

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