As described in the workflow, when documenting calculations, each calculation is carried out on an individual geometry that in turn is derived from a molecule. Hence, before creating calculation entries, you will first need to create a molecule and a geometry. This may appear unnecessarily complicated at first, but it tremendously helps with organising your calculations and finding and accessing all relevant information.

Create a new molecule


Fig. 10 Web-form for creating a new entry for a molecule. In this case, there is only one required field, namely the name that should be a concise and comprehensive description. Additionally, you may optionally enter a batch ID in case you perform calculations on molecules that are physically present in your lab as well and have been measured in one way or other.

Some comments on the fields of the form: