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Gaussian interface
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This simple interface provides access to calculations in the Gaussian program (Comercial). The current functionality allows only the basic methods (HF, DFT, MP2) to be used, the interface has not been tested with others and may not read the output correctly.
The method of calculation is entered directly in the Gaussian format, as the method specification that appears on the "#" line in the input. This keyword gaussian_keywords is the only one needed in the cuby input:
gaussian_keywords: "MP2/6-31G*"Versions supported
The interface was developed to work with Gaussian 03. Later, it was briefly tested with G09, but 100% compatibility is not guaranteed.