Núria López and Group

Constants

Constants of Nature (Planck, Boltzmann's, Elementary charge, ...)

Convertions

A Dictionary of Units

Thermochemistry and Spectra database

Interesting papers

• Interesting review on the accuracy of quantum chemical methods.File:A priori calculation molecular properties-Helgaker-04.pdf

• d and f polarization function basis sets by Frenking and coworkers. File:1993-CPL-208-111.pdfFile:1993-CPL-208-237.pdfFile:Example.jpg

NÚRIA LÓPEZ AND GROUP

• MatWeb Conversions

A useful unit conversor:  http://www.matweb.com/tools/conversion.asp 

• Cohesive Energies:

Cohesive Energies data in a pdf document: File:Cohesive Energies.pdf

• Platinum Group Metals properties

Lots of data on metals and alloys: [1] [2]

• Crystal structures:

Calculated Cell parameters for some transition and noble metals.

Crystal lattice prototypes [3]

Rutile related structures

• List of very useful papers

Fundamentals of Plane Wave calculations: [4] Test on functionals: [5] CI-NEB: d-band model: [6] Universality and related concepts: [7] [8] [9] Bayesian: [10]

• Computational scaling

File:Computational scaling.pdf

FELIU MASERAS AND GROUP

How to make backup from a remote machine

Here a short outline on how to make automatic backup from a remote machine is given. Most of this can be found elsewhere on the Internet, but main ideas are given here for convenience.

1. set up ssh to connect via public key authentication
2. download and install keychain
3. download and install rsync (if it's not already there)
4. write a script like this:

#! /bin/bash
source ~/.keychain/$HOSTNAME-sh
rsync -avz --exclude-from=exclude-list  $USER@kimik: /some/backup/folder

5. put the script in a cron job

Some comments

the exclude-list is a file that defines an exclusion pattern. For instance, if you do not want to backup core files and .chk files, you can define that pattern as this:

core*
*.chk

If you for instance want to backup your files everyday at 6 am., you edit the crontab like this:

00 06 * * * absolute path of your script