Home - UCMercedChem225Spring2019/LiteratureReviews GitHub Wiki

Welcome to the LiteratureReviews wiki!

Overview

This Wiki provides a set of summaries for a selection of quantum chemistry (and related theory) literature. Each summary is the result of a student-led discussion session made up of members of UC Merced's Department of Chemistry & Chemical Biology and the Center for Chemical Computation and Theory. Below, we provide a list papers given in the order they were discussed. Each paper has a corresponding page in the Wiki. Additionally, the Wiki contains an author index here. The repository also contains a BibTeX file of all the papers discussed.

List of Papers in Order of Discussion

May 1, 2019

  • J. D. Gezelter, "Open Source and Open Data Should Be Standard Practices", J. Phys. Chem. Lett. 6, 1168-1169 (2015). DOI: 10.1021/acs.jpclett.5b00285.
  • A. I. Krylov, J. M. Herbert, F. Furche, M. Head-Gordon, P. J. Knowles, R. Lindh, F. R. Manby, P. Pulay, C.-K. Skylaris, and H.-J. Werner, "What Is the Price of Open-Source Software?", J. Phys. Chem. Lett. 6, 2751-2754 (2015). DOI: 10.1021/acs.jpclett.5b01258.

March 20, 2019

  • M. Head-Gordon, J. A. Pople, and M. J. Frisch, "MP2 Energy Evaluation by Direct Methods", Chem. Phys. Lett. 153, 503-506 (1988). DOI: 10.1016/0009-2614(88)85250-3.

March 13, 2019

  • E. R. Davidson, "The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices", J. Comput. Phys. 17, 78-84 (1975). DOI: 10.1016/0021-9991(75)90065-0.

March 6, 2019

  • J. Almlöf, K. Faegri, and K. Korsell, "Principles for a direct SCF approach to LCAO–MO ab‐initio calculations", J. Comput. Chem. 3, 385–399 (1982). DOI: 10.1002/jcc.540030314.

February 27, 2019

  • P. Pulay, "Convergence acceleration of iterative sequences. the case of scf iteration", Chem. Phys. Lett. 73, 393-398 (1980). DOI: 10.1016/0009-2614(80)80396-4.

February 20, 2019

  • R. Hoffmann, S. S. Shaik, and P. C. Hiberty, "A Conversation on VB vs MO Theory: A Never-Ending Rivalry?", Acc. Chem. Res. 36, 750–756 (2003). DOI: 10.1021/ar030162a.
  • R. Hoffmann, P. v. R. Schleyer, and H. F. Schaefer, "Predicting Molecules—More Realism, Please!", Angew. Chem. Int. Ed. 47, 7164–7167 (2008). DOI: 10.1002/anie.200801206.
  • R. Hoffmann, "Editorial: What, Another Nobel Prize in Chemistry to a Nonchemist?", Angew. Chem. Int. Ed. 51, 1734–1735 (2012). DOI: 10.1002/anie.201108514.
  • R. Hoffmann, "A Claim on the Development of the Frontier Orbital Explanation of Electrocyclic Reactions", Angew. Chem. Int. Ed. 43, 6586–6590 (2004). DOI: 10.1002/anie.200461440.

February 13,2019

  • B. Chan, J. Deng, and L. Radom, "G4 (MP2)-6x: A cost-effective improvement to G4 (MP2)", J. Chem. Theory Comput. 7, 112–120 (2010). DOI: 10.1021/ct100542x.
  • A. P. Scott and L. Radom, "Harmonic Vibrational Frequencies:  An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors" J. Phys. Chem. 100, 16502-16513 (1996). DOI: 10.1021/jp960976r.
  • J. A. Pople, "Electronic states and wave functions associated with orbital energy crossing", Int. J. Quantum Chem. 5(S5), 175–182 (1979). DOI: 10.1002/qua.560050823.

February 6, 2019

  • J. Martin, J. Baker, and P. Pulay,"Comments on the molecular geometry of ferrocene: The dangers of using quantum chemistry programs as black boxes", J. Comp. Chem. 30, 881-883 (2009). DOI: 10.1002/jcc.21106.
  • R. Weber and A. K. Wilson, "Do composite methods achieve their target accuracy?", Comput. Theor. Chem. 1072, 58–62 (2015). DOI: 10.1016/j.comptc.2015.08.015.
  • J. A. Pople, M. Head-Gordon, D. J. Fox, K. Raghavachari, and L. A. Curtiss, "Gaussian‐1 theory: A general procedure for prediction of molecular energies", J. Chem. Phys. 90, 5622-5629 (1989). DOI: 10.1063/1.456415.

January 30, 2019