Fig. 6 The wave function section of a CSX file
The wave function has attributes orbitalCount and basisCount. These are generally the same but some calculations such as those from Gamess may differ here
because of the treatment of 5 spherical or 6 Cartesian d-orbitals.
The child XML elements of the waveFunction include the orbitalEnergies, cs:
orbitalSymmetry, cs:orbitalOccupancy and the orbitals themselves. Each orbital is
identified by its id.
Other Calculations
If the calculation is a density functional calculation, then cs: abinitioSCF is replaced
by cs:dft and two new attributes appear—cs:exchangeFunctional and cs:correlationFunctional. If the calculation is MP2, then cs:abinitioSCF is replaced by cs:
secondOrderMoellerPlesset and an energy with type cs:correlation is added. Other
calculations such as CCD, CCSD(T), etc. may have energies and properties but not
a cs:waveFunction.
If the calculation is a molecular mechanics calculation then cs:molecularMechanics replaces cs:quantumMechanics and new attributes describing the
cs:forceField and cs:parameterSet appear.
2.3 Usefulness of the CSX Description
The CSX proposed file standard is a convenient way to encapsulate computational
data coming from various quantum chemistry packages, for example. It will make
possible publication of the data onto the semantic web as well as portability of
16
B. Wang et al.
The wave function has attributes orbitalCount and basisCount. These are generally the same but some calculations such as those from Gamess may differ here
because of the treatment of 5 spherical or 6 Cartesian d-orbitals.
The child XML elements of the waveFunction include the orbitalEnergies, cs:
orbitalSymmetry, cs:orbitalOccupancy and the orbitals themselves. Each orbital is
identified by its id.
Other Calculations
If the calculation is a density functional calculation, then cs: abinitioSCF is replaced
by cs:dft and two new attributes appear—cs:exchangeFunctional and cs:correlationFunctional. If the calculation is MP2, then cs:abinitioSCF is replaced by cs:
secondOrderMoellerPlesset and an energy with type cs:correlation is added. Other
calculations such as CCD, CCSD(T), etc. may have energies and properties but not
a cs:waveFunction.
If the calculation is a molecular mechanics calculation then cs:molecularMechanics replaces cs:quantumMechanics and new attributes describing the
cs:forceField and cs:parameterSet appear.
2.3 Usefulness of the CSX Description
The CSX proposed file standard is a convenient way to encapsulate computational
data coming from various quantum chemistry packages, for example. It will make
possible publication of the data onto the semantic web as well as portability of
16
B. Wang et al.