UT theoretical chemistry code forum

Is there any particular reason why you haven't implemented something akin to Broyden's method that updates a non-symmetric Jacobian instead of a symmetric Hessian? This seems the logical thing to do since the forces are non-conservative. Is there a problem with this that I'm overlooking?

Craig

I just noticed a bug in the dneb portion of neb.F Line 244 reads: f_dneb = f_spring_perp-vproj(f_spring_perp,f_perp) This is the line that makes the dneb force normal to the real perpendicular force. According to equation (14) of Sheppard et al. (2008), this equation should be: f_dneb = f_spring ...

Based on the code in the subroutine Dimer_Step (pasted below), control will be passed to the optimizer without ever calling RotateDimer if FNr<FNMin. If this condition is not met, one CG step will be performed, and the condition FN1r<FNMax will determine whether control is passed to the optimizer or ...

After looking at the source code for the dimer method, I noticed what I believe to be an error on the webpage http://theory.cm.utexas.edu/vtsttools/dimer/ At the bottom, where the input parameters are described, it looks like the descriptions of DFNMin an DFNMax are switched. DFNmin is the minimum ...

How do I download the new optimizers? They aren't in the vtstcode.tar.gz file.