Learn · Many body methods in quantum chemistry
Lecture 28 of 80week-04
Week 4 : Lecture 28 : Hartree-Fock Rothaan Hall equation
Prof. Sourav Pal Prof. Achintya Kumar Dutta · IIT Bombay
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All the lectures
- Week 1 : Lecture 1 : Failure of classical mechanics
- Week 1 : Lecture 2 : Postulates of quantum mechanics
- Week 1 : Lecture 3 : Postulate 5 and 6
- Week 1 : Lecture 4 : Overview of exactly solvable system
- Week 1 : Lecture 5 : Introduction to many electron problem
- Week 1 : Lecture 6 : Non-interacting and interacting quantum particles
- Week 1 : Lecture 7 : Spin orbital concept
- Week 1 : Lecture 8 : Slater determinant introduction
- Week 1 : Lecture 9 : Form of exact wave function for interacting particles
- Week 1 : Lecture 10 : A brief introduction to Configuration Interaction(CI)
- Week 2 : Lecture 11 : Variational method and Rayleigh-Ritz variation
- Week 2 : Lecture 12 : Linear variation method
- Week 2 : Lecture 13 : Hartree-Fock theory introduction
- Week 2 : Lecture 14 : Slater rules for matrix elements
- Week 2 : Lecture 15 : Spin integrated for closed shell determinant
- Week 2 : Lecture 16 : Examples of spin integrated determinants
- Week 2 : Lecture 17 : Introduction to Lagrange variation
- Week 2 : Lecture 18 : General lagrange variation
- Week 3 : Lecture 19 : Lagrange variation to minimize the the Hartree-Fock energy
- Week 3 : Lecture 20 : Non-canonical HF equation
- Week 3 : Lecture 21 : Interpretation of coulomb and exchange terms
- Week 3 : Lecture 22 : Unitary transformation of non-canonical HF equation
- Week 3 : Lecture 23 : Canonical Hartree-Fock equation
- Week 3 : Lecture 24 : Koopmans' approximation for IP
- Week 3 : Lecture 25 : Koopmans' approximation for EA
- Week 4 : Lecture 26 : Spin integrated Hartree-Fock for closed shell system( RHF)
- Week 4 : Lecture 27 : Molecular Hartree-Fock introduction
- Week 4 : Lecture 28 : Hartree-Fock Rothaan Hall equation
- Week 4 : Lecture 29 : Symmetry of two electron integrals
- Week 4 : Lecture 30 : HF Roothan equation in terms of atomic orbitals
- Week 4 : Lecture 31 : Koopmans' IP for molecules
- Week 5 : Lecture 32 : Koopmans' EA for molecules
- Week 5 : Lecture 33 : Roothaan equation in orthonormalized basis
- Week 5 : Lecture 34 : Review of Hartree-Fock theory
- Week 5 : Lecture 35 : Charge density, Bond order and Population analysis
- Week 5 : Lecture 36 : Dipole Moment
- Week 5 : Lecture 37 : Introduction to basis set
- Week 6 : Lecture 38 : Dunning and Pople basis set
- Week 6 : Lecture 39 : Polarization and diffuse function
- Week 6 : Lecture 40 : Brillouin's theorem and Slater's rule type-2
- Week 6 : Lecture 41 : Slater rule type-2
- Week 6 : Lecture 42 : Spin adapted determinant
- Week 6 : Lecture 43 : Dissociation of Hydrogen molecule problem
- Week 7 : Lecture 44 : Inadequacies of restricted Hartree-Fock theory
- Week 7 : Lecture 45 : Hartree-Fock perturbation theory and correlation correction
- Week 7 : Lecture 46 : Hartree-Fock perturbation theory (contd.)
- Week 7 : Lecture 47 : Introduction of 2nd order perturbation theory
- Week 8 : Lecture 48 : Intermediate normalization and an expression for the Correlation energy
- Week 8 : Lecture 49 : Slater rule -3 and derivation of 2-nd order perturbation energy
- Week 8 : Lecture 50 : Physical insight of pair correlation theory
- Week 9 : Lecture 51 : Introduction to configuration intercation(CI)
- Week 9 : Lecture 52 : Determine the parameter of CI
- Week 9 : Lecture 53 : Construction of CIS hamiltonian matrix
- Week 9 : Lecture 54 : Importance of doubly excited determinants in correlation contribution
- Week 9 : Lecture 55 : Intermediate normalization and an expression for the Correlation energy
- Week 9 : Lecture 56 : CI equation in terms of Normal-Ordered hamiltonian
- Week 10 : Lecture 57 : Doubly excited CI function (D-CI)
- Week 10 : Lecture 58 : Matrix structure of CISD (singly and doubly excited CI)
- Week 10 : Lecture 59 : Some illustrative example
- Week 10 : Lecture 60 : Effects of singly excited determinant in the calculation
- Week 10 : Lecture 61 : D-CI for non-interacting hydrogen molecules
- Week 10 : Lecture 62 : Size consistency problem in truncated CI
- Week 10 : Lecture 63 : N-dependence of D-CI correlation energy
- Week 11 : Lecture 64 : problem of truncating CI
- Week 11 : Lecture 65 : Introduction of second quantization operator in quantum mechanics
- Week 11 : Lecture 66 : Creation and annihilation operator and their properties
- Week 11 : Lecture 67 : Operators in second quantization
- Week 11 : Lecture 68 : Some basic examples related with second quantization operator
- Week 11 : Lecture 69 : Hole-Particle formalism
- Week 12 : Lecture 70 : Hugenholtz rule for diagrammatic construction of MP perturbation theory
- Week 12 : Lecture 71 : Linked cluster diagram
- Week 12 : Lecture 72 : Energy expression for higher order Moller-Plasset perturbation theory
- Week 12 : Lecture 73 : Diagrammatic representation of MP3 energy and some practice problem
- Week 12 : Lecture 74 : Overview of the some other correlation calculation method
- Week 12 : Lecture 75 : A brief introduction to Coupled cluster theory
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