UT theoretical chemistry code forum

Posted: **Fri Oct 02, 2009 9:41 pm**

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

Posted: **Sat Oct 03, 2009 3:08 am**

It sounds like you know more about these methods than we do. This sounds like a good suggestion.

UT theoretical chemistry code forum

Using the Jacobian instead of the Hessian for optimization

Using the Jacobian instead of the Hessian for optimization

Re: Using the Jacobian instead of the Hessian for optimization