Questions tagged [chemcraft]

Questions about the software ChemCraft.

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4 votes
1 answer

Can a tool “Set space group” be useful?

In my program Chemcraft, a popular tool is the “Set point group” utility: it symmetrizes the molecule according to a specified point group, and then the symmetry of the molecule is correctly ...
Linkey's user avatar
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7 votes
2 answers

Computing the rotational entropy in RRHO approximation

I am implementing the computation of Gibbs energies by their molecular parameters (structure, frequencies) in my program Chemcraft (the main task is the possibility to cut small frequencies which ...
Linkey's user avatar
  • 406
10 votes
1 answer

How to create a Potential Energy Surface in Chemcraft?

The Chemcraft website says that it is possible to create a potential energy surface. Nevertheless, it doesn't work for my Gaussian scan job. ...
Till's user avatar
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