CHMY564 2019 Prof. Patrik Callis

Announcements

Reading for Mon Mar. 11: Levine pp344-348 Born-Oppenheimer Approximation

Objectives for Exam 1 are posted under Handouts below.

Reading for Wednesday  Feb 27 and Friday Mar 1: Chapter12: Molecular Symmetry

Reading for Monday Feb 25: Important terms in Chap 16 skipped earlier: dynamic vs. static correlation pp 525-526; "size consistency"526;CASSCF 536; note and peruse Moller-Plesset methods (especially MP2) 16.3,  and the Coupled-Cluster Method 16.4 CASSPT2 546, and DFT 16.5;  Most of the lecture will be a summary of DFT.

Reading for Friday Feb 22: Same as Reading for Lec 21, Fri. 3mar17 + peruse Basis Sets and Effects

Reading for Wednesday Feb 20: Sections 15.3 -4, and pp 454-455; Basis Sets and Effects

Reading for Wednesday Feb 13:  we will meet in 346 GH and do some calculations; Read GAUSSIAN 09W TUTORIAL

Reading for Monday: pp 402-416 LCAO-SCF and Have a look at this:  Gaussian Output with matrices

Reading for Friday: include Orbital Energy and Koopmans Theorem, pp 293 and 456

Reading for Monday:  same as  for Lec 13, Fri. 10feb17:

Reading for Friday: same as for Lec 12, Wed. 8feb17

Reading for Wednesday: same as Lec 11, Mon. 6feb17:

Reading for Monday:  Same as for Friday

Reading for Friday Jan25:The Variation Principle and Linear Variation Method, especially for only two basis functions.Ch. 8 Levine: pp197-198, 209-213; example p. 220

Reading for Wed., Jan. 23: = same as Reading for Lec 8, Mon. 30jan17 below.

Reading for Friday, 18jan19: Dirac Notation and Postulates of Quantum Mechanics, reading 1, and Levine Chap. 7Update: Look at "Reading for Lec 5, Mon. 23jan17 under the 2017 material. Especially look at David Manthey's Grand Orbital Table

Reading for Wed, Jan. 16: Virial theorm, Levine pp 418-419(Eq.14.76); Atomic orbitals: review Levine pp 138-143

Suggested Reading in Levine for Mon, Jan. 14:  Sec. 2.4 Particle in Rectangular Well; 2.5 Tunneling;  Sec. 4.2 1D Harmonic Oscillator (emphasis on pp 67-70

 

Handouts

Syllabus 2017
Reading 1
Reading 2 (rotate view 90 deg. clockwise to read on-line)
Reading 3
Homework #1
Particle-in-FiniteBox
Homework#2
Homework#3
Basis Sets and Effects
Objectives for Exam 1

2019 Lectures

Lec 1 Wed 9jan19 QuantumConcepts
Lec 2  Fri  11jan19 Time-Dependent Schrodinger Eq. I
Lec 3 Mon 14jan19 Finite Rectangular Well
Lec 4 Wed 16jan19 Virial Theorem; Atomic Orbital Nodal Patterns
Lec 5 Fri 18jan19 Dirac notation and Hermitian operators
Lec 6 Wed 23jan19 Theorems, Postulates Dirac Delta
Lec 7 Fri 25jan19 VariationPrinciple&Methods 1
Lec 8 Mon 28jan19 VariationPrinciple&Methods 2
Lec 9 Wed 30jan19 Non-orthogonal basis; spinorbitals;Helium
Lec 10 Fri 1feb19 HeliumGound&1s2sStates
Lec 11Mon 4feb19 SlaterDet;Ab initio I;SlaterRules
Lec 12Wed 6feb19 HF-SCF;FockOperator
Lec 13Fri 8feb19 FockOperator;OrbitalEnergy
Lec 14 Mon 11feb19 Koopman;VirtualOrbitals;LCAO-SCF;DensityMatrix
Lec 15 Wed 13feb19 Hands-on Gaussian 09 Calculations: I 
Lec 16 Fri 15feb19 Understanding Gaussian Output Matrices for H2O
Lec 17 Wed 20feb19 BasisSets and Nomenclature
Lec 18 Fri 22feb19 Configuration Interaction and e-e Correlation
Lec 19 Mon 25feb19 ImportantTerms-DFT
Lec 20 Wed 27feb19 Symmetry-Group Theory
Lec 21  Fri     1mar19 Symmetry-Group Theory2
Lec 22 Fri 8mar19 SymProjOp-BornOpp1
Lec 23 Mon 11mar19 BornOpp2

 

2019 Solutions

Homework#2 Solutions

Homework#3 Solutions

Quiz#2 Solutions

 

 

2017 Lectures and Reading

Lecture #3
Lecture #4
Lecture #5
Lecture #6
Lecture #7
Lecture #8
Lecture #9
Lecture #10
 Lecture #11
 Lecture #12
 Lecture #13
Lecture #14
Lecture #15
Lecture #16
Lecture #17-18
Lecture #19: matrix elements from "tracing"
Lecture #20-3mar17-10am
Lecture #21
Lecture #22
Lecture #23 Gaussian09 tutorial
Lecture #24 CASSPT2, DFT
Lecture #25 Transition density; Symmetry and Group Theory
Lecture #26 Symmetry and Group Theory II
Lecture #27 Born-Oppenheimer Approximation
Lecture #28 Benzene vibrations (corrected and expanded by Lecture 28-29)
Lecture #28-29
Lecture #33 Fermi Golden Rule
Lecture #34 Tutorial on electric potential, field, and light
Lecture #35 Quantitative rate calculations; Radiative and Non-radiative rates
Lecture #36 Oscillator Strength; Transition Dipole from Absorption Band; Intro. 2Photon Abs.
Lecture #37 Two-Photon Absorption; Intro. to Feynman-Vernon-Hellwarth Equations
Lecture #38 Magnetic Resonance in relation to FVH Equations
Lecture #39 Time Dependence of an Ensemble Density Matrix
Lecture #40 Dephasing, Relaxation, and Echoes

 

Reading for Lec 5, Mon. 23jan17

Virial Theorem:  Levine pp 416-426  and  https://en.wikipedia.org/wiki/Virial_theorem
Atomic orbital nodes: Levine:   pp 26,69,76 135;  try to answer problem 6.41;
514_6:AtomicOrbitals-I
514_7: SphericalHarmonics
514_8: DrawingOrbitalNodes
Levine Spherical Harmonics:  pp102,  107-110;  Falstad (very helpful)
        http://www.falstad.com/qmatom/
David Manthey's Grand Orbital Table

 

Reading for Lec 6, Wed. 25jan17:

Dirac Notation and Postulates of Quantum Mechanics: Reading 1 and Levine Chap. 7

Reading for Lec 8, Mon. 30jan17:

1. Probability for measuring eigenvalues during measurement of a property. (Theorem 9 and Eq.7.73 of Levine, Ch. 7)
2.  Position eigenfunctions: the Dirac delta function.  pp. 177-179 Levine.
3.The Variation Principle and Linear Variation Method, especially for only two basis functions.
Ch. 8 Levine: pp197-198, 209-213; example p. 220

Reading for Lec 9, Wed. 1feb17:

 Levine,Ch. 8: Linear Variation Method, using a determinant for two basis functions: example p. 220
Using larger basis sets by matix diagonalization

Reading for Lec 10, Fri. 3feb17:

Matrices, Eigenvalues, and Eigenvectors using diagonalization for larger basis sets; Levine, section 8.6:
Visit:  http://www.colby.edu/chemistry/PChem/eigen.html,
           www.bluebit.gr/matrix-calculator

 

Reading for Lec 11, Mon. 6feb17:

Diagonalization for non-orthogonal basis sets; Levine, problem 8.56-57;
Slater type orbitals: Levine p.293;  Spin and antisymmetrized wavefunctions:Levine sec. 10.1-6

Reading for Lec 12, Wed. 8feb17:

Spin and antisymmetrized functions for He triplet Levine sec. 10.5
Slater determinants Levine 10.6;  Hartree and Hartree Fock Method: LevineSec 11.1-2

 

Reading for Lec 13, Fri. 10feb17:

Slater determinants Levine 10.6;  Hartree and Hartree Fock Method: LevineSec 11.2

Reading for Lec 14, Mon. 13feb17:  (Sorry, this failed to publish or was accidentally deleted)

Slater-Condon Rules: Levine, sec.11.8; Fock operator: pp 407-409 

 Reading for Lec 15, Wed. 15feb17

         and for  Lec 16, Fri.  17feb17

Hartree-Fock-Roothaan equations: AO basis:  pp 410-416
Have a look at this:  Gaussian Output with matrices

Reading for Lec 17, Wed. 22feb17

For Wed and Friday, we will talk about most of the topics in sections 15.3-15.6.
On Wed, we will work towards understanding the Gaussian Output with matrices  for H2O,
but it will be helpful to quickly read over the entire 15.3-15.6, and go back over it in more detail following
the Wed lecture.  It will helpful if you draw the molecule  and the atomic orbitals according to the Cartesian
coordinates given (px orbitals are always have their positive lobes in the +x direction, etc.)
Reading for Lec 19, Mon. 27feb17 and Lec 20 Wed. 1mar17
 Focus will be on 2 major topics:
1) The concept of Expectation Value of an operator = the Trace of the product of the Density Matrix and the Operator Matrix
Specifically Eqn 14.45 of Levine and the equations leading to it, which will be verified from the matrices we have been looking at for water
Read also about Bond Order as defined by Eq. 15.26 on p 460, which involves interplay between the Density, Fock, and Overlap matrices
2) Basis Sets. Section 15.4 contains much of the Vocabulary of Quantum Chemistry.  Concentrate on the bolded and italicized words.
Also, the first few pages of the following Handout:  Basis Sets and Effects excerpted from the Gaussian instruction book: Exploring Chemistry with Electronic Structure Methods, by Foresman, J.B.; Frisch, Æ. Exploring Chemistry with Electronic Structure Methods and the comprehensive book:
AB INITIO Molecular Orbital Theory. by  Warren J. Hehre, Leo Radom, Paul von R. Schleyer, John Pople.
Reading for Lec 21, Fri. 3mar17
Electron correlation: Levine 16.1-16.3:  Try to get some grasp of the concepts of: dynamic vs. static correlation;
CSFs (configuration state functions; and some notion of what the 3 main methods of attaining correlation (besides DFT)
are about:  CI, MPn, and coupled cluster (CC).
Reading for Lec 22, Mon. 6mar17
Same as for Lec 21, but include Levine pp379-80 and sec.13.10-11.  This will probably help on Prob. 3 of HW 4
Also the tutorial used in the last lecture at  www.molcalx.com.cn/wp-content/uploads/2015/01/Gaussian09W_tutorial.pdf
GAUSSIAN 09W TUTORIAL
should be helpful for future Gaussian 09 exercises that are planned.
 Reading for Lec 23, Wed. 8mar17:   Some useful links

http://www.gaussian.com/

GaussView5 links:

wiki.crc.nd.edu/wiki/images/d/d7/Gaussview-5-ref.pdf

https://comp.chem.umn.edu/Chem8021/gv.pdf

 Reading for Lec 24, Fri. 10mar17: DFT

Lecture 24 will use material on DFT from Levine Sec. 16.5, pp 552-572 and on highly accurate

Composite Methods, Levine Sec. 16.6, pp572-574

A much lighter, concise, clear overview by Car is recommended before reading Levine.

 

Reading for Lec 25 & 26, Mon-Wed. 20-22mar17: Symmetry Overview
Levine Ch. 12,pp328-341; especially the Summary, p341.
 Reading for Lec 27, Fri. 24mar17:
Born-Oppenheimer Approximation in Levine and Wikipedia
Reading for Lec 30,31, Fri. 31mar17, Mon. 3apr.17
Reading for Lec 32,33, Wed,Fri. 5,7 apr17
Levine, Chapter 9, Sec. 9.8 Time-Dependent Perturbation Theory
Reading for Lec 34, Mon. 10apr17
Reading for Lec 35, Wed. 12apr17
Finish previous reading

 

 

 

 

Links

http://www.colby.edu/chemistry/PChem/eigen.html

Electron Diffraction-HatachiPage

Two-Slit movie