MaxIT Classic Manual do Utilizador descarregar pdf (Página 11)

How to use MacMolPlt

For a H2O calculation input- and output-file is manageable, but for bigger molecules our

imagination is challenged. So it is useful to work with a visualization tool.

In this chapter we will learn how to use most needed properties of MacMolPlt.

We learned how do write a short input-file for a H2O optimization, now we try the same

with MacMolPlt. There are several way to create an input-file with help of such

visualization tool. For those who don't like ASCII-files, Brett Bode has implement a

GAMESS-Input-Builder. Other can use MacMolPlt for “optimizing” geometry per hand,

before starting a run.

MacMolPlt is a great tool to create/modify molecules and simply to watch calculated

results.

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MaxIT Classic Manual do Utilizador Página 11