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Electronic Structure Editor

Screen shot of Electronic Structure Editor with a molecule

Computational chemistry codes use a variety of input formats that are not interchangeable. The ECCE Electronic Structure Editor relieves you of the chore of mentally juggling different input formats, allowing you to perform many common types of calculations and easily switch from one chemistry code to another. This enables you to use the most efficient code for a particular calculation or compute platform.

ECCE currently supports the NWChem, GAMESS-UK, Gaussian 03™, Gaussian 98™, and Amica codes.

The Electronic Structure Editor presents you with most of the application-specific options needed to perform a calculation. As you make selections and set parameters, the Electronic Structure Editor automatically enforces valid inputs. Because some methods or options are seldom used, and the Electronic Structure Editor gives a subset of all possible options, you can perform a final edit of the input file before launching the calculation.

To learn more, see ECCE Help: Electronic Structure Editor.