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ghutchis / avogadro

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible rendering and a powerful plugin architecture.
http://avogadro.cc/
GNU General Public License v2.0
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Input Generators: Group by Semiempirical, HF, etc. #874

Closed ghutchis closed 8 years ago

ghutchis commented 15 years ago

From theoretical point of view it's not quite correct to place semiempirical (e.g., PM3, AM3, ...), DFT (B3LYP, PBE, ...) and post-HF (MP2, CCSD) methods together. This can mislead quantum chemistry newbies. I think user should realise great difference between these groups of QM methods and consequent difference in accuracy and spheres of application. I think, single list of method should be divided into groups. This conserns to all input deck generators

Reported by: @annulen

ghutchis commented 15 years ago

I can think of two ways to handle this. One is to add "Semiempirical: AM1" rather than just "AM1" and sort by method type. This is easy.

The more complicated way would be to have a popup menu "Semiempirical" vs "Hartree-Fock" vs "Density Functional" which sets the method menu.

Which do you think is better?

Original comment by: @ghutchis