Table 1 Rules of CompChem

cc:jobList

- A jobList module element MUST have an id attribute the value of which MUST be unique within the module specifying the compchem convention.

- A jobList module element MUST contain at least one job module child element.

- A jobList module element SHOULD have a title attribute the value of which MUST be a non-empty string specifying a human-readable title for the module.

- A jobList module element MAY contain more than one child element in any namespace.

cc:job

- A job module element MUST contain exactly one initialization module child element.

- A job module element MAY contain zero or more calculation module child elements.

- A job module element MAY contain no more than one finalization module child element.

- A job module element MAY contain no more than one environment module element.

- The order of the calculation module elements in a job module MUST represent the order of the calculation steps but there is no restriction on the order of other child element types.

- If a calculation module element is present, a finalization module element MUST also be present as a child of a job module element.

- A job module element SHOULD have a title attribute, the value of which MUST be a non-empty string specifying a human-readable title for the module.

- A job module element MAY also contain other child elements in any namespace.

cc:initialization

- An initialization module element MUST NOT contain more than one <molecule> child element. The <molecule> MUST specify a convention using the convention attribute and the convention SHOULD be one of the RECOMMENDED molecular conventions.

- An initialization module element MUST NOT contain more than one <parameterList> element.

- An initialization module element MAY contain any number of user defined module element.

- An initialization module element MUST contain at least one child of molecule, <parameterList> or user defined module elements.

- An initialization module element MAY contain more than one child element in any namespace but MUST NOT contain a property child element or a <propertyList> child element.

- A job module element MAY also contain other child elements in any namespace.

cc:initialization

- An initialization module element MUST NOT contain more than one <molecule> child element. The <molecule> MUST specify a convention using the convention attribute and the convention SHOULD be one of the RECOMMENDED molecular conventions.

- An initialization module element MUST NOT contain more than one <parameterList> element.

- An initialization module element MAY contain any number of user defined module element.

- An initialization module element MUST contain at least one child of molecule, <parameterList> or user defined module elements.

- An initialization module element MAY contain more than one child element in any namespace but MUST NOT contain a property child element or a <propertyList> child element.

cc:calculation

- A calculation module element MUST NOT contain more than one molecule child element. The molecule MUST specify a convention using the convention attribute and the convention SHOULD be one of the RECOMMENDED molecular conventions.

- A calculation module element MUST NOT contain more than one <parameterList> element.

- A calculation module element MUST NOT contain more than one <propertyList> element.

- A calculation module element MAY contain any number of user defined module elements.

- A calculation module element MUST contain at least one child of molecule, <parameterList>, <propertyList> or user defined module elements.

- A calculation module element MAY contain more than one child element in any namespace.

cc:finalization

- A finalization module element MUST NOT contain more than one molecule child element. The molecule MUST specify a convention using the convention attribute and the convention SHOULD be one of the RECOMMENDED molecular conventions.

- A finalization module element MUST NOT contain more than one <propertyList> element.

- A finalization module element MAY contain any number of user defined module elements.