| CHM 598 - Computational Chemistry |
| Time: | Mon./Fri. 9:40-10:30 am, Wed. 1-2 pm |
| Location: | MF: LSA 109/W: GW B16 |
| Instructor: | Prof. Dmitry Matyushov Office: PS D202E Phone: (480)9650057 E-mail: dmitrym@asu.edu Office hours: Mon./Fri., 10:30 - 11:30 am |
| Text: | Modern Quantum Chemistry. Introduction to Advanced Electronic Structure Theory, by Attila Szabo and Neil S. Ostlung |
| Course web page: | http://www.public.asu.edu/~dmatyus/teaching/chm598/chm598.html |
| Optional Texts: | Introduction to Computational Chemistry, by F. Jensen
(Wiley, New York, 1999)
A Chemist's Guide to Density Functional Theory, by W. Koch and M. C. Holthausen (Wiley, 2001) |
| Abstract |
| This course is designed to provide basic concepts and practical experience in electronic structure calculations. The goal is to cover enough theory to allow an "intelligent" use of modern electronic structure packages. In order to provide a hands-on experience in real calculations, a course account will be open on an Alpha/Linux workstation. The students will be able to perform calculations using the GAMESS package. The connection is through the Secure Shell (SSH) protocol. The OpenSSH software package is available free for various platforms. OpenSSH is installed on PCs in the Graduate Computer Lab (C3, access through the NMR lab). The course will include computer labs each Wednesday in the Computer Visualization Laboratory at SSC (Gold Water B16). We will also cover usage of Gaussian on Windows platforms and some molecular visualization packages. Learning visualization tools is a part of the computer lab component of the course. Below are some images created with MOLDEN from the GAMESS output. | ||
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| Tentative outline of the topics: |
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| Grading: |
| Homework: | Four homework assignments will be given during the semester, each of which must be turned in by 6:00 PM on the due date. In addition, we will hold one "molecular show" in which each student will present an electronic structure calculations for a given molecule. | 50% |
| Mid-term exam: | A one-hour mid-term exam will be given in class on a date to be announced later. | 25% |
| Final exam: | A final project involving calculation of a given molecule using all ab initio method covered during the course | 25% |
| All exams are open-book and open-notes. |
| Tutorial for using GAMESS on Alpha cluster: |
 Tutorial |
| Homework Assignments: |
| No. | Assignment | Solutions | Assigned On | Due Date | |
| 1 |
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/03 | /03 | |
| 2 |
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10/31/03 | 11/12/03 | |
| 3 |
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11/17/03 | 11/24/03 | |
| 4 |
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11/26/03 | 12/08/03 |
| Lecture Notes: |
| Chapters 1 and 2 | Chapters 2 and 3 | DFT, Chapters 4 and 6 | Chapter 7 |
| Solutions to Exercises in SO: |
| Chapter 2 | Chapter 3 |
| Additional Information |
| Review on choosing basis sets |