CMMQM

Repository for the BaTiO3 Project for course of Computational Methods of Molecular Quantum Mechanics by prof. Sara Bonella in the semester 2017-20.

Cluster connection

The documentation is here. These are the clusters available at EPFL:

• bellatrix.epfl.ch
• castor.epfl.ch
• deneb1.epfl.ch
• deneb2.epfl.ch
• fidis.epfl.ch

Log to a cluster using your GASPAR username and password as follows:

	ssh -Y <myusername>@<mypreferedcluster>.epfl.ch

Atomic Units:

• Length: a_0 (Bohr) = 5.2917721092 × 10−11 m
• Energy: E_h (Hartree) = 4.35974417 × 10−18 J
• Time: 1 a.u. = 2.418884326505 × 10−17 s
• Temperature: 1 a.u. = 3.1577464 × 105 K
• Electric Dipole: 1 a.u. = 8.47835326 × 10−30 C·m

Best markdown cheatsheets:

• Best Tutorial
• Markdown Cheatsheet
• Flavored Markdown.md