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New Version of firefly: requested modifications

Amir Nasser Shamkhali
amir_n_shamkhali@yahoo.com


Dear Prof. Granovsky
Most of the Firefly users emphasis its efficiency and advantages. I think that the following abilities can increase these advantages considerably:
1) Inclusion of new semi-empirical methods specially for transition metals as included in new version of MOPAC.

2) New Meta-DFT and Hybrid Meta-DFT methods such as Truhlar group functionals.

3) Ability to performing ANIOM methods by firefly, suitable for large moecular systems such as biological molecules.

4) Adding new "DFT calculations with second order perturbative correction" or double hybrid functionals which consist of semi-empirical mixture of DFT components and the MP2 correlation energy suitable for weak interactions, such as B2PLYP, mPW2PLYP and etc.

5)Ability to switch normal SCF convergence method to quadratic convergence program with a new keyword for enhancing SCF convergence for those optimization steps with convergence problems in such a way that for easily converged steps quadratic convergence is turned off.

6) It seems that it is useful to include final optimized coordinates in end of the out file both cartesian coordinate and Z-matrix

7) It is very useful calculating vibrational frequencies with analytic gradients specially for unrestricted and restricted open shell calculations with DFT methods.

Thanks for your attention


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