Tags » Gaussian

Comparing Apples to Apples

How big is the biggest apple you could buy from your favorite supermarket? Surprisingly enough, you can actually give a reasonable answer just buying a bag of apples. 251 more words

Experimentals Pints

Heisenberg's Area

Unlike politicians, scientists want to know what they’re talking about when they use a technical word like  “Uncertainty.”  When Heisenberg laid out his Uncertainty Principle, he wasn’t talking about… 695 more words

Foundations Of Quantum Theory

Partial Optimizations with Gaussian09

Sometimes you just need to optimize some fragment or moiety of your molecule for a number of reasons -whether because of its size, your current interest, or to skew the progress of a previous optimization- or maybe you want just some kind of atoms to have their positions optimized. 506 more words

Computational Chemistry

Variance, the misleader!

Hello World,

Whenever you look at a phenomenon and want to know how variable it is, you certainly go for the variance. It’s a natural measure of dispersion, but it’s got a number of shortcomings that might mislead you and make you interpret wrongly your data. 491 more words

Error

openBabel File Conversion

What do you do if you have multiple files in a folder, and you want to convert them all to a different filetype and retain the filenames? 54 more words

Computational Chemistry

Underlying Pattern Governing The Prime Divisors

When we think of prime numbers, the first thing that we tend to associate them with is randomness. Prime numbers are scattered all over the number line and there is no fixed formula that can tell you when the next one is going to occur. 727 more words

Mathematics