Creating a QChem Input File: Difference between revisions
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RevQCMagic has an in-built QChem input file writer. |
RevQCMagic has an in-built QChem input file writer. The writer uses four things to generate an input file: |
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The writer uses four things to generate an input file: |
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* Configuration (The Configuration object contains all information which gives a state context, i.e. it contains the nuclei involved, the geometry of the nuclei, the basis set for each atom, etc) |
* Configuration (The Configuration object contains all information which gives a state context, i.e. it contains the nuclei involved, the geometry of the nuclei, the basis set for each atom, etc) |
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* MetaData (For a QChem input file this is the total charge and the spin.) |
* MetaData (For a QChem input file this is the total charge and the spin.) |
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Revision as of 18:13, 30 March 2026
RevQCMagic has an in-built QChem input file writer. The writer uses four things to generate an input file:
- Configuration (The Configuration object contains all information which gives a state context, i.e. it contains the nuclei involved, the geometry of the nuclei, the basis set for each atom, etc)
- MetaData (For a QChem input file this is the total charge and the spin.)
- Parameters (These are all of the calculation details such as DFT functional, SCF convergence criteria, etc.)
- FilePath (The filepath to save the input file to.)