I'm pretty sure that quantum espresso did not implement 2D periodicity. If I'm not mistaken CPMD has 2D periodicity, although it can be quite annoying to install it. If you want to do a slab calculation in QEspresso, you will have to keep increasing one of the unit cell dimensions until there is...
I know its an old post, but I just wanted to add this here.
http://upload.wikimedia.org/wikipedia/en/math/3/b/0/3b0f088344e3a78604cdbd2227fff791.png
Note: the matrix is an orthogonal matrix, that is, its inverse is simply its transpose.
Find the transpose of that matrix and you are done :)
All...
I think this computer has 4 cores, but as cgk said this calculation is fast for small systems. I also recommend cfour for cupled cluster calculations, its free of charge for non-commercial users :) http://www.cfour.de/
I did a geometry optimisation in qchem at CCSD(T)/cc-pVTZ level. Hope this helps.
Z-matrix Print:
$molecule
0,2
1 N
2 O 1 1.154418
$end
Final energy is -129.70273042654063
Hi. I am a 3rd year chemistry student and I want to go into quantum chemistry. What bothers me is that when I talk to all the chemistry students in my class their maths and physics is pretty much on 1st year lvl, because of that the physical chemistry courses seem really weak and I feel that if...