Tags » Gaussian

Efficient use of the clipboard on GaussView

Editing large molecules on a seemingly simple visualizer as GaussView can be a bit daunting. I’m working on a follow up of that project we… 264 more words

White Papers

Resolving Disputes

Super-resolution has been receiving a lot of press in the last 6 months, largely given the 2014 Nobel prize to Betzig, Hell and Moerner “ 644 more words


Checking on geometry optimisations in Gaussian.

This is a useful oneliner that uses egrep to check on the status of a geometry optimisation. It is taken from Exploring chemistry with electronic structure methods: a guide to using Gaussian*, a very useful, albeit old, book about Gaussian 98. 84 more words

Computational Chemistry

A Simple Gaussian-based Anomaly Detection Kernel in R

http://en.wikipedia.org/wiki/Anomaly_detection: In data mining, anomaly detection (or outlier detection) is the identification of items, events or observations which do not conform to an expected pattern or other items in a…

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How to get a small waist

And God said, “Let there be light,” and there was light. Genesis 1:3

Light is a continuous thread that weaves its way through the tapestry of God’s word to us, the Bible. 259 more words


My thought on "Five statistical things I wished I had been taught 20 years ago"

Several years ago Ewan Birney post a very informative blog where he lists five statistical things that is important but sometimes been neglected by Biologists. Here is his point: 1,098 more words