dProperties can process most of the common organic and inorganic molecules. However, some molecules can be rejected and this may depend either on a formally incorrect structure definition in the input file or on some restrictions fixed in dProperties.
If a molecule is rejected, the possible cause may be one of the following:
|▪||the molecule is a disconnected structure, e.g. two or more ions. However, if the option 'Accept disconnected structures' is checked, the biggest disconnected structure is processed, e.g., [Na+].OC1=CC=CC=C1C([O-])=O is processed as OC1=CC=CC=C1C([O-])=O. This options is valid only for SMILE files. When accepted as disconnected structure, the molecules is warned.|
|▪||the molecule includes hydrogens with more than one bond;|
|▪||the molecule includes a cyclic structure with too many circuits (i.e., fullerene derivatives, number of independent cycles more than 35 or the total number of circuits more than 4095);|
|▪||if the molecule is entered as SMILES notation, unrecognized symbols have been used or some other SMILES rules have been followed.|