Maxima and minima

Compared to the straight optimization of a non-transition state system to a ground state, transition states are more numerically sensitive and take more time to calculate. To achieve this level of accuracy, we continuously modified second derivative (force constants and frequencies) calculation criteria, which was either calculated initially by Gaussian and then approximated in further steps (Opt=CalcFC), or re-calculated at each step (Opt=CalcAll). Approximating the force constants was usually enough, though we turned to a detailed re-calculation of force constants at each step for particularly difficult optimizations, albeit at the expense of computational resources and time. Using the ModRedundant function, we also isolated the minima and maxima optimizations by freezing the active bond(s) of interest and forcing a minimization of the surrounding system, then unfreezing the active bond and optimizing the structure again to a local maximum. Monitoring the average root mean squared (RMS) of the forces in our system at every step of the reaction cycle was also helpful in resolving calculation errors. RMS forces lower as the calculation approaches convergence; recording this property allowed us to reevaluate molecules using…

Application of Calculus in the Real World – Space Shuttle Launch Most people wonder what calculus can be used for in future career opportunities. For me this was easy to see because I knew what I wanted to go into. In the future, after college, I hope to go into the aerospace field and deal with things like planes, space shuttles and helicopters. At this point people, may not see the ridiculous amount of calculus I will use in the future, but in fact I will be using it daily. Whether it be…

The Anxiety and Uncertainty Management Theory is an important theory to keep in mind when considering intercultural communication, especially when one finds themself in a totally new and different place than what they are used to. I spent a summer going to school in Buenos Aires, Argentina and in this place, I went through many of the reactions mentioned in the discussion of the Anxiety and Uncertainty Theory. In consideration of my time there, I thought it appropriate to apply this theory to my…

1. Evaluation of jobs, not persons Job evaluation is a systematic way of valuing a job in relation to the other positions in a company. It systematically compares jobs to establish their value for the purposes of determining the rational pay. Job evaluation should not be confused with job appraisal. Job appraisal is documentation and evaluation an employee’s job performance (Carpenter, Bauer, & Erdogan, 2009). In this case, Ted was justified in insisting that they evaluate the job and not the…

The Philadelphia 76ers trend is upward sloped, and attendance increased as the Sixers win percentage went up. From 1994 to 2013 for the most part there wasn’t much divergence from the line of best fit expect for in the years 2001 and 2003. In the year 2001 the divergence is extreme; based on the line of best fit, one would expect approximately 80 % attendance for a 52% win rate, however this was not the case. In 2001 the attendance was at the Sixers highest between the years of 1994-2013 at…

In conclusion, in this lab, we are trying to find how different beak types influence the amount of seeds they collect and how different seed types influence the amount of seeds the beak collects. My hypothesize is that the largest beak (binder clip) will collect the most amount of seeds because there would be more space. The data doesn’t support/support my hypothesis since the relationship between the variables is inconclusive. For instance, the data shows that the clothespin “beak” from the…

she published Propositiones philosophicae. This book was compiled of most of her speeches from her gatherings growing up. Many of the speeches were over philosophy and, "...celestial mechanics, Isaac Newton's gravitation theory, and elasticity." (Lewis 1) Since Agnesi had the job of teaching her younger siblings, she decided to write a math textbook for them. After 10 years, she finally published Instituzioni Analitiche in 1748. Instituzioni Analitiche had more than one-thousand pages, and…

An increase in mean temperature on the surface of the earth has been occurring. The daily and annual extreme maxima is not what is increasing, the minima is. Because of the minima increasing, numerous side effects have taken place such as spring starting earlier and other seasonal pattern shifts. It is important to realize this because plants and animals use what is called photoperiod, which is essentially a clock that they use for migration, reproduction, dormancy, and other things (Rassmann,…

After well understanding of band gap and DOS nature we move towards optical properties calculation which describes nature of light inside medium and their response is described by means of frequency dependent dielectric function as shown in Fig. 3(a) and (b) for ZnGa2S4 and CdGa2S4 compounds. We can evaluate imaginary term of dielectric function by adding entire available interband changeover among Valence band and conduction band for a set of k-vectors over Brillouin zone.…

more than just strategy. More so, gathering requires efficiency, especially when there are many mouths to feed within a single group. With leafcutter ants, for example, whose job is to collect leaves from trees in the rainforests of South America in order to grow fungus for the colony to eat, efficiency is essential especially when a leafcutter ant colony can hold thousands of ants at a time. In order to achieve this efficiency, leafcutter ants have evolved something known as polymorphism.…