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Showing posts from March, 2010

Dr. Sílvia Osuna

Today Sílvia Osuna has successfully defended her PhD-thesis entitled "Theoretical studies of the exohedral reactivity of fullerene compounds", and obtained a grade excel·lent cum laude.


Wonderful news, and more than earned! Beautiful work done on the reactivity of fullerenes and nanotubes.

SSB-D functional in NWChem

Some months ago already the SSB-D functional was added to our local version of NWChem, and works for all things (energy, gradient, Hessian). It will be available in the next general release of NWChem. The input for our new functional is quite simple:

dft
xc ssb-d
end

plus of course the rest of the dft options (grid fine, tolerances tight, direct, mult)..

This new density functional is a new all-round DFT functional based on spin states and SN2 barriers, and works well for both these two AND weak interactions.

Occupations of irreps in NWChem

Today I have added a routine to our local version of NWChem that writes out the occupations of the irreps in case of symmetry, e.g. in the case of a quartet state for FeF3:

                DFT Occupations of the irreducible representations
                --------------------------------------------------

                        irrep         alfa         beta
                     --------     --------     --------
                     a1'               7.0          7.0
                     a1"               0.0          0.0
                     a2'               1.0          1.0
                     a2"               3.0          3.0
                     e'               13.0         12.0
                     e"                4.0          2.0

Of course, it is odd to have an uneven electrons in the e' irrep, which is why it is mandatory to be able to force these occupations on input. This will be one of the next steps to take.

My smart converter

My msc program (http://www.marcelswart.eu/msc) has been further improved and can now transform the vibrational frequencies from an ADF output into a PDB file that can be read by iMol and PyMol.

Moreover, it now writes the ZMAT part of the input for CFOUR, which is very critical with spaces etc. E.g. " H" is not the same as "H ". In the era of Science 2.0, this is more like Science 0.1 and should be adapted MTSAP (more than soon as possible).

Returning to MSC, there are now two versions available for download, one for Linux (64-bit) and one for Apple (Snow Leopard).