Computational Spectroscopy
Chemistry 713
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Download course materials below.
See also the course site on SpringBoard: http://springboard.uakron.edu
| Course Announcement | Course_announcement713.pdf | |
| Syllabus | Syllabus_Computational_Spectroscopy.doc | |
| Computational_Resources.doc | ||
| Assignments | Assignment1.doc | |
| Assignment2.doc | ||
| Assignment3.doc | ||
| Assignment4.doc | ||
| Assignment5.doc | ||
| Assignment6.doc | ||
| On Windows computers, use the PDF files below: | ||
| Lecture Notes | Notes_I.ppt | Notes_I.pdf |
| Notes_II_ab_initio_methods.ppt | Notes_II_ab_initio_methods.pdf | |
| Notes_IId_ab_initio_methods.ppt (2/20/08) | Notes_IId_ab_initio_methods.pdf (2/20/08) | |
| Notes_IIe_ab_initio_methods.ppt | Notes_IIe_ab_initio_methods.pdf | |
| Notes_IIg_ab_initio_methods.ppt | Notes_IIg_ab_initio_methods.pdf | |
| Complete notes for sections I and II | Computational_Spectroscopy_Notes.pdf | |
| Notes_III.ppt | Notes_III.pdf | |
| Notes_IIIe.ppt | Notes_IIIe.pdf | |
| Dr. Trocia Clap's Lecture | Clasp_for_Chem_713.ppt | |
| Dr. Ed Lim's Lecture | Lim_Notes.doc | Lim_Notes.pdf |
Useful Links
| TUTORIALS: Mark Gordon has an extensive selection of quantum chemistry tutorials on his web site. These are downloadable PDF files that you can view as a slideshow. His tutorials contain very general material and also material specific to his GAMESS progam. GAMESS free and there are graphical interface programs that go with it. However, it is only available as the source code and you have to compile it. | http://www.msg.ameslab.gov/tutorials/tutorials.html |
| TUTORIALS: Anna Krylov has several useful tutorials on her web site, together many other useful links. | http://www-rcf.usc.edu/~krylov/resources/ |
| TUTORIALS: Jack Simons has streaming videos on "Theoretical Chemistry: A Self-guided Introduction for College Students". Also posted are useful notes; see especially his link for "Present Day Theoretical Chemistry". | http://simons.hec.utah.edu/TheoryPage/index.html |
| GAUSSIAN 03 ONLINE MANUAL | http://www.gaussian.com/g_ur/g03mantop.htm |
| GUIDELINES for PUBLICATION of ab initio calculations. | James E. Boggs, Pure Appl. Chem., Vol. 70, No. 4, pp. 1015-1018, 1998. |
| 1998 Nobel Prize in Chemistry for quantum chemistry: John A Pople and Walter Kohn | http://nobelprize.org/nobel_prizes/chemistry/laureates/1998/illpres/index.html |
| HITRAN: HIGH-resolution TRANsmission molecular absorption database | http://cfa-www.harvard.edu/hitran/ free but a request form must be submitted |