<xs:element name="MolecularChemicalSpecies" type="MolecularChemicalSpeciesType"><xs:annotation><xs:documentation>Description of molecule and it's chemical properties</xs:documentation></xs:annotation></xs:element>
<xs:element name="CNPIGroup" type="xs:string" minOccurs="0"><xs:annotation><xs:documentation>Latex string representing the CNPI group symbol</xs:documentation></xs:annotation></xs:element>
<xs:element name="MolecularStateCharacterisation" type="MolecularStateCharacterisationType" minOccurs="0"><xs:unique name="molStateLifeTime"><!--Molecular state life time decay mechanism shouldn't be repeated within same state--><xs:selector xpath="xsams:LifeTime"/><xs:field xpath="@decay"/></xs:unique></xs:element>
<xs:element name="Case" type="cases:BaseCase" minOccurs="0" maxOccurs="unbounded"><xs:annotation><xs:documentation>Description of state using quantum numbers from one of defined cases</xs:documentation></xs:annotation></xs:element>
<xs:element name="BasisState" type="StateCoeffType" minOccurs="1" maxOccurs="unbounded"><xs:annotation><xs:documentation>Basis state with it's coefficient</xs:documentation></xs:annotation></xs:element>
<xs:element name="Case" type="cases:BaseCase"><xs:annotation><xs:documentation>Description of basis state using one of defined cases
Attention! All basis states of the same StateExpansion should use the same case.</xs:documentation></xs:annotation></xs:element>
<xs:complexType name="MoleculesType"><xs:annotation><xs:documentation>Container for Molecule records</xs:documentation></xs:annotation><xs:sequence><xs:element name="Molecule" type="MoleculeType" maxOccurs="unbounded"/></xs:sequence></xs:complexType>
Complex Type MoleculeType
Namespace
http://vamdc.org/xml/xsams/0.3
Annotations
Grouped information about the single molecule.Multiple instances of the same molecule are allowed in instance documentsto represent, for example, groups of states originating from different sources.To distinguish same molecules, InChIKey element value from MolecularChemicalSpecies may be used.
<xs:complexType name="MoleculeType"><xs:annotation><xs:documentation>Grouped information about the single molecule.
Multiple instances of the same molecule are allowed in instance documents
to represent, for example, groups of states originating from different sources.
To distinguish same molecules, InChIKey element value from MolecularChemicalSpecies may be used.</xs:documentation></xs:annotation><xs:complexContent><xs:extension base="PrimaryType"><xs:sequence><xs:element name="MolecularChemicalSpecies" type="MolecularChemicalSpeciesType"><xs:annotation><xs:documentation>Description of molecule and it's chemical properties</xs:documentation></xs:annotation></xs:element><xs:element name="MolecularState" type="MolecularStateType" minOccurs="0" maxOccurs="unbounded"><xs:annotation><xs:documentation>Description of molecule states</xs:documentation></xs:annotation></xs:element></xs:sequence><xs:attribute name="speciesID" type="SpeciesIDType" use="required"/></xs:extension></xs:complexContent></xs:complexType>
<xs:complexType name="NormalModesType"><xs:annotation><xs:documentation>NormalModes container for one or more NormalMode elements</xs:documentation></xs:annotation><xs:complexContent><xs:extension base="PrimaryType"><xs:sequence><xs:element name="NormalMode" type="NormalModeType" minOccurs="1" maxOccurs="unbounded"/></xs:sequence><xs:attribute name="electronicStateRef" type="StateRefType"/></xs:extension></xs:complexContent></xs:complexType>
Complex Type NormalModeType
Namespace
http://vamdc.org/xml/xsams/0.3
Annotations
Data relating to the normal modes of a molecule in a particular electronic state,giving the frequency, intensity and atomic displacement vectors. The electronicstate is identified by the electronicStateRef attribute and the normal modesymmetry species by the pointGroupSymmetry attribute.
<xs:complexType name="NormalModeType"><xs:annotation><xs:documentation>Data relating to the normal modes of a molecule in a particular electronic state,
giving the frequency, intensity and atomic displacement vectors. The electronic
state is identified by the electronicStateRef attribute and the normal mode
symmetry species by the pointGroupSymmetry attribute.</xs:documentation></xs:annotation><xs:complexContent><xs:extension base="PrimaryType"><xs:sequence><xs:element name="HarmonicFrequency" type="DataType" minOccurs="0" maxOccurs="1"/><xs:element name="Intensity" type="DataType" minOccurs="0" maxOccurs="1"/><xs:element name="DisplacementVectors" type="VectorsType" minOccurs="0" maxOccurs="1"/></xs:sequence><xs:attribute name="electronicStateRef" type="StateRefType"/><xs:attribute name="pointGroupSymmetry" type="xs:string" use="optional"/><xs:attribute name="id" type="NormalModeIDType"/></xs:extension></xs:complexContent></xs:complexType>
<xs:complexType name="MolecularStateType"><xs:complexContent><xs:extension base="PrimaryType"><xs:sequence><xs:element name="Description" type="xs:string" minOccurs="0"/><xs:element name="MolecularStateCharacterisation" type="MolecularStateCharacterisationType" minOccurs="0"><xs:unique name="molStateLifeTime"><!--Molecular state life time decay mechanism shouldn't be repeated within same state--><xs:selector xpath="xsams:LifeTime"/><xs:field xpath="@decay"/></xs:unique></xs:element><xs:element name="Parity" type="ParityType" minOccurs="0"/><xs:element name="Case" type="cases:BaseCase" minOccurs="0" maxOccurs="unbounded"><xs:annotation><xs:documentation>Description of state using quantum numbers from one of defined cases</xs:documentation></xs:annotation></xs:element><xs:element name="StateExpansion" type="StateExpansionType" minOccurs="0" maxOccurs="unbounded"/></xs:sequence><xs:attribute name="stateID" type="StateIDType" use="required"/><xs:attribute name="fullyAssigned" type="xs:boolean" use="optional"/></xs:extension></xs:complexContent></xs:complexType>
<xs:complexType name="StateEnergyType"><xs:complexContent><xs:extension base="DataType"><xs:attribute name="energyOrigin" type="xs:string" use="required"><xs:annotation><xs:documentation>energy zero point description, like "ground state"</xs:documentation></xs:annotation></xs:attribute></xs:extension></xs:complexContent></xs:complexType>
<xs:complexType name="StateCoeffType"><xs:sequence><xs:element name="Case" type="cases:BaseCase"><xs:annotation><xs:documentation>Description of basis state using one of defined cases
Attention! All basis states of the same StateExpansion should use the same case.</xs:documentation></xs:annotation></xs:element></xs:sequence><xs:attribute name="coeff" type="xs:double"><xs:annotation><xs:documentation>Coefficient for this basis state</xs:documentation></xs:annotation></xs:attribute></xs:complexType>
<xs:attribute name="energyOrigin" type="xs:string" use="required"><xs:annotation><xs:documentation>energy zero point description, like "ground state"</xs:documentation></xs:annotation></xs:attribute>
<xs:attribute name="coeff" type="xs:double"><xs:annotation><xs:documentation>Coefficient for this basis state</xs:documentation></xs:annotation></xs:attribute>