A now ten-year old paper introduced the concept of Pauling bond-strength conserving terminations (PBS ) in the use of molecular codes for ca...

I have a very large system (390 atoms, 3918 functions, 6474 primitives) where I want to analyse the bonding. Whereas I can reduce the size o...

I've got plenty of posts on how to compile nwchem on this blog. However, as I'm still running debian jessie on my work computers and...

The vibrational entropy term will differ between calculations done in gaussian and nwchem unless you use " grid xfine " in nwchem...

In general you can compile nwchem 6.3 on debian jessie just like you would on wheezy -- see here for detailed instructions: http://verahill....

I'm doing a lot of NEB (nudged elastic band) calculations using nwchem at the moment, and while getting 'neb convergence' is sim...

UPDATE: there was an error in the earlier version where I gave the wrong energy for the b3pw91 functional in nwchem. In the old version the...

I'm currently exploring a method called Nudge Elastic Band to find the minimum energy pathway in a reaction involving a large metal clus...

Those who are well-versed in the computational arts won't get much out of this post. On the other hand, happy amateurs like myself might...

And another update: I can now confirm that using your own z matrix still does not constrain the geometry during a PES scan, which was the ...

Another update: My jobs have run long enough now that I can confirm that using your own z matrix still does not constrain the bond lengths...

Another update: It now dumps the energies in a file, energies.dat, as well. Update: some programmes, like ecce, are more picky about the...

Update 2: The coordinates are actually gradients, and so aren't terribly informative to a casual user like myself. See this post for how...