Post-HF Methods: MPn and CI

About
Privacy
Disclaimer

Graph Chatbot

Related lectures (32)

Page 1 of 4

Covers basis set errors, Hartree-Fock methods, electron correlation, configuration interaction, and composite approaches in computational chemistry.

Q&A Session: Written Exam Details and Electronic Structure Methods

Covers written exam details and electronic structure methods for computational chemistry.

Untitled

Chemical Bonding: Hybridization and Molecular Shape

Explores chemical bonding through hybridization, molecular shape, and bond characteristics.

Electronic Structure Methods

Covers the derivation of Hartree-Fock equations, two-electron integrals, dynamical and static correlation, continuous basis functions, spin contamination, and the coupled cluster method.

Density Functional Theory: Fundamentals

Covers the fundamentals of Density Functional Theory, including its popularity, practical advantages, and applications in chemistry.

CI Continued/Many-Body Perturbation Theory

Explores Configuration Interaction methods, Slater determinants, exactness of full CI, matrix equations, Slater rules, challenges in full CI calculations, and Many-Body Perturbation Theory.

Hartree-Fock Methods: Types and Performance

Explores different types of HF methods, their performance, electron correlation, and post-HF methods.

Basis Sets II: Types and Accuracy

Explores different types of basis sets, polarization functions, and accuracy challenges in computational chemistry.

Size Extensivity and Consistency in Quantum Chemistry

Explores size extensivity and consistency in quantum chemistry, post-Hartree-Fock methods, and perturbed wavefunction expansion.