id1 and as a grandchild of the atom with attribute id2. The content of the XML bond
element describes the bond as single, double, triple, aromatic, or dative. We believe
that having a bond be defined in the context of defining an atom provides better
functionality that defining bonds as an isolated property as per CML.
2.2.3 Molecular Calculation
The molecularCalculation Section of a CSX file is shown in Fig. 5.
There are different types of potential calculations that need to be placed in a CSX
file although many commonalities exist. In particular scf and dft calculations have
much in common. The following section of a CSX file describes a simple scf
calculation.
The first XML element describes the calculation as a quantum mechanical one
(as opposed to a molecular mechanics). Secondly, it uses a singleReferenceState (as
opposed to a multipleReferenceState such as MCSCF). Then the calculation
describes a singleDeterminant as opposed to a multipleDeterminant such as CISD).
Fig. 5 The molecularCalculation section of a CSX file
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B. Wang et al.
element describes the bond as single, double, triple, aromatic, or dative. We believe
that having a bond be defined in the context of defining an atom provides better
functionality that defining bonds as an isolated property as per CML.
2.2.3 Molecular Calculation
The molecularCalculation Section of a CSX file is shown in Fig. 5.
There are different types of potential calculations that need to be placed in a CSX
file although many commonalities exist. In particular scf and dft calculations have
much in common. The following section of a CSX file describes a simple scf
calculation.
The first XML element describes the calculation as a quantum mechanical one
(as opposed to a molecular mechanics). Secondly, it uses a singleReferenceState (as
opposed to a multipleReferenceState such as MCSCF). Then the calculation
describes a singleDeterminant as opposed to a multipleDeterminant such as CISD).
Fig. 5 The molecularCalculation section of a CSX file
14
B. Wang et al.