[Freeon-users] Parameterizing Metalic Groups

[Jack Shultz]

Hello,

 

I am new to FreeOn. My collaborator and I are interested in developing a system for generating force field parameters for metalic groups. We are using a volunteer computing platform where users run a client that automatically installs and runs the software. So we need to use software with a license that is compatible with redistributing. Since FreeON is a QM with GPL, I thought I would look more closely at what it supports. A wiki page says it does not compute metalic systems, is that accurate?

 

FreeON performs Hartree-Fock, pure Density Functional, and hybrid HF/DFT calculations (eg B3LYP) in a Cartesian-Gaussian LCAO basis. All algorithms are O(N) or O(N lg N) for non-metallic systems

Has anyone used FreeON for deriving force field parameters?

--
Jack

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