Tags » Gaussian

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

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

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


RBFN Tutorial Part II - Function Approximation

A number of people have asked me, in response to my tutorial on Radial Basis Function Networks (RBFNs) for classification, about how you would apply an RBFN to function approximation or regression (and for Matlab code to do this, which you can find at the end of the post). 986 more words


Linear and Quadratic Discriminant Analysis for ML / statistics newbies

(Note: This post assumes that the reader has knowledge of basic statistics and terms used in machine learning. Inspite of that, I have provided links whereever necessary :-) ). 1,108 more words

Machine Learning/AI