Category: computational chemistry

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CP2K in the cloud

This article describes how to deploy a Microsoft Azure compute instance to use with a CP2K compiled from scratch. First, you need an instance. Login to MS Azure and switch to the resources tab...

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When not to use R squared

Ever wondered how relevant the R^2 value of any data series actually is? Sometimes, you see reasonably good coefficients of determination (depending on your scientific discipline and research question, "reasonably good" means something between...

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Unrecognized DCD header in CP2K

DCD files are quite versatile but suffer from nearly non-existing documentation. They can hold atomic coordinates, velocities and forces - all designated by a different DCD file header: CORD, VEL, FRC. CP2K allows the...

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CP2K, where is my electron?

If you do unrestricted DFT calculations with CP2K for charged systems, you may wonder which spin channel the electron is taken from or added to. Moreover, the sign convention for any output (Hirshfeld or...