CHEM599: Quantum Chemistry in Real World
Important dates (2017)
Prof. Anna Krylov
Office: SSC 409
To provide working knowledge of advanced molecular electronic structure and to develop skills for practical applications of quantum chemistry methods to real research problems.
The course is dedicated to learning practical aspects of advanced quantum chemistry. The students are expected to have good understanding of Quantum Mechanics and knowledge of Molecular Orbital Theory and basic Quantum Chemistry tools (Hartree-Fock and Density Functional Theory). The course is build around guided projects addressing the real-world research problems. The course includes lectures on advanced Quantum Chemistry topics expanding on the material covered in Chem545, discussions of the practical aspects of performing calculations using these methods, discussions of the research papers presenting advanced electronic structure calculations, and presentations by students of their projects. The individualized course projects will be summarized in the term paper and presented in the class in the form of research presentation. The paper should contain introductory notes describing chemical problem and outlining the computational part, as well as a brief review of the literature. The bulk of the paper is presentation of results of the computations, followed by a discussion and a critical analysis. The project will be evaluated by the following criteria: (i) relevance the proposed computational experiment to the specific chemical problem; (ii) the completeness of the performed computations and the quality of presentation; (iii) correctness of the reported results; (iv) quality of analyses of the results.
Software. We will be using the Q-Chem electronic structure and its graphical interface IQmol. This page contains detailed instructions of how to install and configure the software, how to submit jobs to HPCC, as well as links to relevant tutorials and manuals. See also introduction to the course software and HPCC.
Computer resources. The main computational resource is USC's HPC cluster. Everyone is added to the Chem599 project, and should be able to run calculations. There are several ways to submit and run a job. The easiest way is to use IQmol interface (it needs to be properly configured for remote submission). Alternatively, you can submit jobs "old-fashioned" way, that is, prepare an input file, either manually or by using IQmol, ftp the input to HPC, and run a job using pbs system. Detailed instructions (for experts) how to access HPC and run jobs using pbs are given here. Simpler instructions will be available soon. To visualize the results of jobs submitted to HPC (or another machine) manually, you need to ftp the output (and the checkpoint file for orbitals) back to your laptop or desktop, where you can visualize the results using IQmol.
SSC 604, 10:30–11:50 W Discussion hour: 10:30-11:50 F (will be used occasionaly)
Office hour: 3:00-4:00 F
"Quantum Chemistry" by Ajit Thakkar. Suggested additional reading: ``Modern Quantum Chemistry. Introduction to Advanced Electronic Structure Theory'' by A. Szabo and N.S. Ostlund and "Essentials of Computational Chemistry" by Christopher Cramer. Additional materials will be supplied.