Tags » Computational Chemistry

Density functional theory: Wisdom of the crowd - GGA functionals

In the previous post, I used a bunch of LDA functionals to study the hydrogen bond in the water dimer. The idea is quite simple but unique and “novel”: combine different exchange and correlation functionals and take an average result. 146 more words

Computational Chemistry

The elements of a great undergraduate conference include MERCURY

Molecular Education and Research Consortium in Undergraduate computational chemistRY (MERCURY) is an NSF-funded consortium composed of 27 computational chemistry faculty from 25 primarily undergraduate institutions (PUIs) across the US. 1,148 more words

How To

Density functional theory: Wisdom of the crowd

Have you ever wondered if it is possible to use many different DFT functionals in your paper, not 5, not 10, or 20? I mean more than 100, or more than 1000? 187 more words

Computational Chemistry

Some Comp.Chem. Tweeps

Out of some +1000 twitter accounts I follow about a quarter are related computational chemistry. The following public list isn’t comprehensive and prone to errors and contains researchers, programmers, students, journals, products and companies who gravitate around the use of… 23 more words

Computational Chemistry

Minnesota MN15 functional (and the others) - new challenge

As an attention seeker, I want to have more and more views for my blog. And you know what, the number of views of the… 461 more words

Computational Chemistry

Dealing with Spin Contamination

Most organic chemistry deals with closed shell calculations, but every once in a while you want to calculate carbenes, free radicals or radical transition states coming from a homolytic bond break, which means your structure is now open shell. 440 more words

Computational Chemistry