- #Western michigan university gaussian software software#
- #Western michigan university gaussian software professional#
Quantitative data relates to a numerical quantity. Note that, although ordinal categories have a clear ranking, the distance between these categories is not captured. These categories may not have any clear ordering to them (e.g. colors, shapes), known as nominal, or they may be ordered (e.g. educational degree), known as ordinal. Qualitative or categorical data capture characteristics that are difficult to quantify, but can be observed and/or separated into discrete categories. The most important distinction to make is between quantitative and qualitative (aka categorical) data. To select the best data visualization for a situation it is first important to understand the differences in variable types. Explore the suitability of ab initio calculations for determining the binding energies of rare gas dimers, both homonuclear and heteronuclear, involving the atoms He, Ne and Ar.Understanding the Different Types of Data Intermolecular forces in rare gas dimers. MP2 may be sufficient, but if you want to go further, say to CCSD(T), then is it necessary to do this for every molecule? Do take care to compare your answers with experiment (where possible). Equally, if you wish to explore the role of electron correlation you don’t need to try every method. If you need to explore the effect of different basis sets, why explore every possibility under the sun? Much better to focus your attention on a few selected cases and do them well. You should think carefully about what calculations you need to do to illustrate certain points, rather than wasting valuable computer resources. The temptation with some of the above projects will be to pile in lots of calculations and obtain vast amounts of data. I want to see evidence of good understanding of what you have done, including your own assessment of any strengths and limitations of the methodology used. The most important part of the report will be the Discussion section. If you can do an effective job more concisely, then all well and good. There is no strict length limit on the report but I would have thought about 10 pages of text (excluding tables and figures) would apply for most reports. I do not expect a long Introduction with lots of references and background discussion – it can be a simple and short explanation about the aims of the study and indication of how you have set about it, although precisely what goes in there will vary from project to project.
should have a Title, Abstract, Introduction, a section on Computational Methodology, Results and Discussion, Conclusions, and References. Your report should be written (approximately) in the form of a real publication, i.e. Ellis no later than 5.00 pm Friday 5thh May. Factors that will contribute to the mark will include clear statements of the scientific aims, a clear description of the computational techniques employed and the rationale, and a comprehensive and critical description of the findings.
#Western michigan university gaussian software professional#
You are expected to write a professional report on your project and your entire assessment of this piece of in-course work will be based on this report.
#Western michigan university gaussian software software#
You will use the GAUSSIAN software on the University’s high performance computing systems for performing quantum chemical calculations. You should treat this as a research project and you have considerable leeway in deciding precisely what calculations are required to demonstrate the particular task you have been given.