abinitio
Get flash to fully experience Pearltrees
This page is maintained by Nikodem Kuznik. All comments, suggestions, updates and new urls should be e-mailed to nikodem@zeus.polsl.gliwice.pl . Free {for academic users often} | Shareware | Commercial | Not sure about the availability 2 Dimensional Finite Difference Hartree-Fock Program
Linux4Chemistry
Latest release Version 3.7 - November 7, 2011 View the 3.6 -> 3.7 Changelog View the FULL Changelog Get the Emacs highlighting mode here
Opium
GPAW - gpaw
Grid-based projector-augmented wave method ¶ GPAW is a density-functional theory (DFT) Python code based on the projector-augmented wave ( PAW ) method and the atomic simulation environment ( ASE ). It uses real-space uniform grids and multigrid methods or atom-centered basis-functions. Read more about its features and the algorithms used .
Molsketch
page. NOTE : requires OpenBabel trunk: svn co https://openbabel.svn.sourceforge.net/svnroot/openbabel/openbabel/trunk . The zem release doen't include the latest features yet but here is a screencast made with the current github version of molsketch. The big difference with zem 0.3 is the ItemPlugin concept which is illustrated in the screencast. The idea is that more of these plugins can be added.
C.Organic-Chemistry
Basis set superposition error plagues all practical computations. This error results from the use of incomplete basis sets (thus pretty much all computations will suffer from this problem). The primary example of this error is in the formation of a supermolecule AB from the monomers A and B. Superposition occurs when in the computation of the supermolecule, basis functions centered on B are used to supplement the basis set of A, not to describe the bonding or interaction between the two monomers, but simply to better the description of the monomer A itself. Thus, BSSE always serves to increase the binding in the supermolecule. Recently, this concept has been extended to intramolecular BSSE, as discussed in these posts ( A and B ).gamess
octopus
yambo
gaussian
abinit