molpro-output XML Schema

Table of Contents

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Schema Document Properties

Target Namespace http://www.molpro.net/schema/molpro-output
Element and Attribute Namespaces
  • Global element and attribute declarations belong to this schema's target namespace.
  • By default, local element declarations belong to this schema's target namespace.
  • By default, local attribute declarations have no namespace.
Schema Composition

Declared Namespaces

Prefix Namespace
xml http://www.w3.org/XML/1998/namespace
xlink http://www.w3.org/1999/xlink
xhtml http://www.w3.org/1999/xhtml
stm http://www.xml-cml.org/schema
cml http://www.xml-cml.org/schema
molpro-output http://www.molpro.net/schema/molpro-output
xsd http://www.w3.org/2001/XMLSchema
Schema Component Representation
<xsd:schema targetNamespace="http://www.molpro.net/schema/molpro-output" elementFormDefault="qualified" id="molproOutputSchema">
<xsd:import namespace="http://www.xml-cml.org/schema" schemaLocation="http://xml-cml.org/schema/schema24/schema.xsd"/>
<xsd:import namespace="http://www.w3.org/1999/xhtml" schemaLocation="xhtml1-strict.xsd"/>
...
</xsd:schema>
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Global Schema Components

Element: molpro

Name molpro
Type Locally-defined complex type
Nillable no
Abstract no
Documentation Root element for molpro output. Can contain one or more jobs.
XML Instance Representation
<molpro-output:molpro>
<molpro-output:job> [0..*] ?
Start Choice [0..*]
<molpro-output:error> ... </molpro-output:error> [1]
<molpro-output:jobstep> ... </molpro-output:jobstep> [0..*]
<molpro-output:molecule> ... </molpro-output:molecule> [0..*]
<molpro-output:variables> ... </molpro-output:variables> [0..*]
<molpro-output:input> ... </molpro-output:input> [0..*]
<molpro-output:diagnostics> ... </molpro-output:diagnostics> [0..*]
<stm:metadataList> ... </stm:metadataList> [0..*]
<molpro-output:platform> ... </molpro-output:platform> [0..*]
<xhtml:table> ... </xhtml:table> [0..*]
<molpro-output:plot> ... </molpro-output:plot> [0..*]
End Choice
</molpro-output:job>
<molpro-output:molecule> ... </molpro-output:molecule> [0..*]
</molpro-output:molpro>
Schema Component Representation
<xsd:element name="molpro">
<xsd:complexType>
<xsd:sequence>
<xsd:element name="job" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:choice minOccurs="0" maxOccurs="unbounded">
<xsd:element name="error"/>
<xsd:element ref="molpro-output:jobstep" minOccurs="0" maxOccurs="unbounded"/>
<xsd:element ref="molpro-output:molecule" minOccurs="0" maxOccurs="unbounded"/>
<xsd:element ref="molpro-output:variables" minOccurs="0" maxOccurs="unbounded"/>
<xsd:element ref="molpro-output:input" minOccurs="0" maxOccurs="unbounded"/>
<xsd:element ref="molpro-output:diagnostics" minOccurs="0" maxOccurs="unbounded"/>
<xsd:element ref="stm:metadataList" minOccurs="0" maxOccurs="unbounded"/>
<xsd:element ref="molpro-output:platform" minOccurs="0" maxOccurs="unbounded"/>
<xsd:element ref="xhtml:table" minOccurs="0" maxOccurs="unbounded"/>
<xsd:element ref="molpro-output:plot" minOccurs="0" maxOccurs="unbounded"/>
</xsd:choice>
</xsd:complexType>
</xsd:element>
<xsd:element ref="molpro-output:molecule" minOccurs="0" maxOccurs="unbounded"/>
</xsd:sequence>
</xsd:complexType>
</xsd:element>
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Element: jobstep

Name jobstep
Type Locally-defined complex type
Nillable no
Abstract no
Documentation Output from a single Molpro job step
XML Instance Representation
<molpro-output:jobstep
command="xsd:string [0..1]"
commandset="xsd:string [0..1]"
displaced="xsd:boolean [0..1]">
<!-- Mixed content -->
Start Choice [0..*]
<molpro-output:error> ... </molpro-output:error> [1]
<molpro-output:gradient> ... </molpro-output:gradient> [1]
<molpro-output:opt> ... </molpro-output:opt> [1]
<molpro-output:property> ... </molpro-output:property> [1]
<molpro-output:cube> ... </molpro-output:cube> [0..*]
<molpro-output:time> ... </molpro-output:time> [1]
<molpro-output:storage> ... </molpro-output:storage> [1]
<molpro-output:summary> ... </molpro-output:summary> [1]
<molpro-output:vibrations> ... </molpro-output:vibrations> [1]
<molpro-output:jobstep> ... </molpro-output:jobstep> [1]
<molpro-output:molecule> ... </molpro-output:molecule> [0..*]
<cml:molecule> ... </cml:molecule> [1]
<molpro-output:variables> ... </molpro-output:variables> [0..*]
<molpro-output:instanton> ... </molpro-output:instanton> [1]
End Choice
</molpro-output:jobstep>
Schema Component Representation
<xsd:element name="jobstep">
<xsd:complexType mixed="true">
<xsd:choice minOccurs="0" maxOccurs="unbounded">
<xsd:element name="error"/>
<xsd:element name="gradient"/>
<xsd:element name="opt"/>
<xsd:element name="property"/>
<xsd:element ref="molpro-output:cube" minOccurs="0" maxOccurs="unbounded"/>
<xsd:element name="time"/>
<xsd:element name="storage"/>
<xsd:element name="summary"/>
<xsd:element ref="molpro-output:vibrations"/>
<xsd:element ref="molpro-output:jobstep"/>
<xsd:element ref="molpro-output:molecule" minOccurs="0" maxOccurs="unbounded"/>
<xsd:element ref="cml:molecule"/>
<xsd:element ref="molpro-output:variables" minOccurs="0" maxOccurs="unbounded"/>
<xsd:element name="instanton"/>
</xsd:choice>
<xsd:attribute name="command" type="xsd:string"/>
<xsd:attribute name="commandset" type="xsd:string"/>
<xsd:attribute name="displaced" type="xsd:boolean"/>
</xsd:complexType>
</xsd:element>
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Element: molecule

Name molecule
Type Locally-defined complex type
Nillable no
Abstract no
XML Instance Representation
<molpro-output:molecule
id="xsd:string [0..1]"
index="xsd:string [0..1]"
InChI="xsd:string [0..1] ?"
InChIKey="xsd:string [0..1]"
SMILES="xsd:string [0..1] ?"
title="xsd:string [0..1]"
method="xsd:string [0..1]"
basis="xsd:string [0..1]"
geometryMethod="xsd:string [0..1]"
geometryBasis="xsd:string [0..1]"
energy="xsd:double [0..1]">
Start Choice [0..*]
<cml:molecule> ... </cml:molecule> [1]
<molpro-output:symmetry> ... </molpro-output:symmetry> [1]
<molpro-output:basisSet> ... </molpro-output:basisSet> [1]
<molpro-output:vibrations> ... </molpro-output:vibrations> [1]
<molpro-output:variables> ... </molpro-output:variables> [1]
<molpro-output:orbitals> ... </molpro-output:orbitals> [1]
<stm:metadataList> ... </stm:metadataList> [1]
<molpro-output:platform> ... </molpro-output:platform> [0..*]
End Choice
</molpro-output:molecule>
Schema Component Representation
<xsd:element name="molecule">
<xsd:complexType>
<xsd:choice minOccurs="0" maxOccurs="unbounded">
<xsd:element ref="cml:molecule"/>
<xsd:element ref="molpro-output:symmetry"/>
<xsd:element ref="molpro-output:basisSet"/>
<xsd:element ref="molpro-output:vibrations"/>
<xsd:element name="variables"/>
<xsd:element name="orbitals"/>
<xsd:element ref="stm:metadataList"/>
<xsd:element ref="molpro-output:platform" minOccurs="0" maxOccurs="unbounded"/>
</xsd:choice>
<xsd:attribute name="id" type="xsd:string"/>
<xsd:attribute name="index" type="xsd:string"/>
<xsd:attribute name="InChI" type="xsd:string"/>
<xsd:attribute name="InChIKey" type="xsd:string"/>
<xsd:attribute name="SMILES" type="xsd:string"/>
<xsd:attribute name="title" type="xsd:string"/>
<xsd:attribute name="method" type="xsd:string"/>
<xsd:attribute name="basis" type="xsd:string"/>
<xsd:attribute name="geometryMethod" type="xsd:string"/>
<xsd:attribute name="geometryBasis" type="xsd:string"/>
<xsd:attribute name="energy" type="xsd:double"/>
</xsd:complexType>
</xsd:element>
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Element: variables

Name variables
Type Locally-defined complex type
Nillable no
Abstract no
Documentation Container for Molpro internal variables
XML Instance Representation
<molpro-output:variables>
Start Choice [0..*]
<molpro-output:variable> ... </molpro-output:variable> [1]
End Choice
</molpro-output:variables>
Schema Component Representation
<xsd:element name="variables">
<xsd:complexType>
<xsd:choice minOccurs="0" maxOccurs="unbounded">
<xsd:element ref="molpro-output:variable"/>
</xsd:choice>
</xsd:complexType>
</xsd:element>
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Element: variable

Name variable
Type Locally-defined complex type
Nillable no
Abstract no
Documentation A Molpro internal variable
XML Instance Representation
<molpro-output:variable
name="xsd:string [0..1]"
type="xsd:string [0..1]"
units="xsd:string [0..1]"
length="xsd:integer [0..1]">
Start Choice [0..*]
<molpro-output:value> ... </molpro-output:value> [1]
End Choice
</molpro-output:variable>
Schema Component Representation
<xsd:element name="variable">
<xsd:complexType>
<xsd:choice minOccurs="0" maxOccurs="unbounded">
<xsd:element name="value"/>
</xsd:choice>
<xsd:attribute name="name" type="xsd:string"/>
<xsd:attribute name="type" type="xsd:string"/>
<xsd:attribute name="units" type="xsd:string"/>
<xsd:attribute name="length" type="xsd:integer"/>
</xsd:complexType>
</xsd:element>
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Element: orbitals

Name orbitals
Type Locally-defined complex type
Nillable no
Abstract no
Documentation Container for Molpro internal orbitals
XML Instance Representation
<molpro-output:orbitals
basis="xsd:string [0..1]"
angular="xsd:string [0..1] ?"
spin="xsd:string [0..1]"
method="xsd:string [0..1]">
Start Choice [0..*]
<molpro-output:orbital> ... </molpro-output:orbital> [1]
End Choice
</molpro-output:orbitals>
Schema Component Representation
<xsd:element name="orbitals">
<xsd:complexType>
<xsd:choice minOccurs="0" maxOccurs="unbounded">
<xsd:element ref="molpro-output:orbital"/>
</xsd:choice>
<xsd:attribute name="basis" type="xsd:string"/>
<xsd:attribute name="angular" type="xsd:string"/>
<xsd:attribute name="spin" type="xsd:string"/>
<xsd:attribute name="method" type="xsd:string"/>
</xsd:complexType>
</xsd:element>
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Element: orbital

Name orbital
Type Locally-defined complex type
Nillable no
Abstract no
Documentation A Molpro molecular orbital
XML Instance Representation
<molpro-output:orbital
symmetryID="xsd:string [0..1]"
energy="xsd:double [0..1]"
occupation="xsd:double [0..1]"
errorincompletewrite="xsd:integer [0..1] ?">
xsd:string
</molpro-output:orbital>
Schema Component Representation
<xsd:element name="orbital">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base="xsd:string">
<xsd:attribute name="symmetryID" type="xsd:string"/>
<xsd:attribute name="energy" type="xsd:double"/>
<xsd:attribute name="occupation" type="xsd:double"/>
<xsd:attribute name="errorincompletewrite" type="xsd:integer"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
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Element: input

Name input
Type Locally-defined complex type
Nillable no
Abstract no
Documentation Molpro input dataset
XML Instance Representation
<molpro-output:input>
Start Choice [0..*]
<molpro-output:p
depth="xsd:integer [0..1]"/> [1]
<molpro-output:include
file="xsd:string [0..1]"/> [1]
End Choice
</molpro-output:input>
Schema Component Representation
<xsd:element name="input">
<xsd:complexType>
<xsd:choice minOccurs="0" maxOccurs="unbounded">
<xsd:element name="p">
<xsd:complexType mixed="true">
<xsd:attribute name="depth" type="xsd:integer"/>
</xsd:complexType>
</xsd:element>
<xsd:element name="include">
<xsd:complexType>
<xsd:attribute name="file" type="xsd:string"/>
</xsd:complexType>
</xsd:element>
</xsd:choice>
</xsd:complexType>
</xsd:element>
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Element: platform

Name platform
Type Locally-defined complex type
Nillable no
Abstract no
Documentation Container for metadata describing the hardware and software platform for the calculation
XML Instance Representation
<molpro-output:platform>
Start Choice [0..*]
<molpro-output:version> ... </molpro-output:version> [1]
<molpro-output:licence> ... </molpro-output:licence> [1]
<molpro-output:parallel> ... </molpro-output:parallel> [1]
<molpro-output:machine> ... </molpro-output:machine> [1]
<molpro-output:dimensions> ... </molpro-output:dimensions> [1]
End Choice
</molpro-output:platform>
Schema Component Representation
<xsd:element name="platform">
<xsd:complexType>
<xsd:choice minOccurs="0" maxOccurs="unbounded">
<xsd:element name="version"/>
<xsd:element name="licence"/>
<xsd:element name="parallel"/>
<xsd:element name="machine"/>
<xsd:element name="dimensions"/>
</xsd:choice>
</xsd:complexType>
</xsd:element>
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Element: diagnostics

Name diagnostics
Type Locally-defined complex type
Nillable no
Abstract no
Documentation Diagnostic information from Molpro job
XML Instance Representation
<molpro-output:diagnostics
warnings="xsd:integer [0..1]"/>
Schema Component Representation
<xsd:element name="diagnostics">
<xsd:complexType>
<xsd:attribute name="warnings" type="xsd:integer"/>
</xsd:complexType>
</xsd:element>
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Element: symmetry

Name symmetry
Type Locally-defined complex type
Nillable no
Abstract no
Documentation Container for additional symmetry information not representable in CML
XML Instance Representation
<molpro-output:symmetry>
Start Choice [0..*]
<molpro-output:irreducibleRepresentation> ... </molpro-output:irreducibleRepresentation> [1]
End Choice
</molpro-output:symmetry>
Schema Component Representation
<xsd:element name="symmetry">
<xsd:complexType>
<xsd:choice minOccurs="0" maxOccurs="unbounded">
<xsd:element name="irreducibleRepresentation"/>
</xsd:choice>
</xsd:complexType>
</xsd:element>
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Element: irreducibleRepresentation

Name irreducibleRepresentation
Type Locally-defined complex type
Nillable no
Abstract no
XML Instance Representation
<molpro-output:irreducibleRepresentation
index="xsd:integer [0..1] ?"
id="xsd:string [0..1] ?"
cartesian="xsd:string [0..1] ?"/>
Schema Component Representation
<xsd:element name="irreducibleRepresentation">
<xsd:complexType>
<xsd:attribute name="index" type="xsd:integer"/>
<xsd:attribute name="id" type="xsd:string"/>
<xsd:attribute name="cartesian" type="xsd:string"/>
</xsd:complexType>
</xsd:element>
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Element: basisSet

Name basisSet
Type Locally-defined complex type
Nillable no
Abstract no
Documentation Container for a basis set (orbital or other)
XML Instance Representation
<molpro-output:basisSet
id="xsd:string [0..1]"
type="xsd:string [0..1]"
angular="xsd:string [0..1]"
groups="xsd:integer [0..1]"
primitives="xsd:integer [0..1]"
length="xsd:integer [0..1]"
cartesianLength="xsd:integer [0..1]">
Start Choice [0..*]
<molpro-output:basisGroup> ... </molpro-output:basisGroup> [1]
<molpro-output:association> ... </molpro-output:association> [1]
End Choice
</molpro-output:basisSet>
Schema Component Representation
<xsd:element name="basisSet">
<xsd:complexType>
<xsd:choice minOccurs="0" maxOccurs="unbounded">
<xsd:element name="basisGroup"/>
<xsd:element name="association"/>
</xsd:choice>
<xsd:attribute name="id" type="xsd:string"/>
<xsd:attribute name="type" type="xsd:string"/>
<xsd:attribute name="angular" type="xsd:string"/>
<xsd:attribute name="groups" type="xsd:integer"/>
<xsd:attribute name="primitives" type="xsd:integer"/>
<xsd:attribute name="length" type="xsd:integer"/>
<xsd:attribute name="cartesianLength" type="xsd:integer"/>
</xsd:complexType>
</xsd:element>
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Element: vibrations

Name vibrations
Type Locally-defined complex type
Nillable no
Abstract no
Documentation Container for information on molecular vibrations
XML Instance Representation
<molpro-output:vibrations
name="xsd:string [0..1]"
type="xsd:string [0..1]"
units="xsd:string [0..1]"
length="xsd:integer [0..1]">
Start Choice [0..*]
<molpro-output:normalCoordinate> ... </molpro-output:normalCoordinate> [1]
End Choice
</molpro-output:vibrations>
Schema Component Representation
<xsd:element name="vibrations">
<xsd:complexType>
<xsd:choice minOccurs="0" maxOccurs="unbounded">
<xsd:element ref="molpro-output:normalCoordinate"/>
</xsd:choice>
<xsd:attribute name="name" type="xsd:string"/>
<xsd:attribute name="type" type="xsd:string"/>
<xsd:attribute name="units" type="xsd:string"/>
<xsd:attribute name="length" type="xsd:integer"/>
</xsd:complexType>
</xsd:element>
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Simple Type: doubles

Super-types: None
Sub-types: None
Name doubles
Content
  • List of: xsd:double
Schema Component Representation
<xsd:simpleType name="doubles">
<xsd:list itemType="xsd:double"/>
</xsd:simpleType>
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Element: normalCoordinate

Name normalCoordinate
Type Locally-defined complex type
Nillable no
Abstract no
Documentation A normal vibrational coordinate
XML Instance Representation
<molpro-output:normalCoordinate
wavenumber="xsd:double [0..1]"
units="xsd:string [0..1]"
IRintensity="xsd:double [0..1]"
IRintensityunits="xsd:string [0..1]"
symmetry="xsd:string [0..1]"
real_zero_imag="xsd:string [0..1]"
errorincompletewrite="xsd:integer [0..1] ?">
molpro-output:doubles
</molpro-output:normalCoordinate>
Schema Component Representation
<xsd:element name="normalCoordinate">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base="molpro-output:doubles">
<xsd:attribute name="wavenumber" type="xsd:double"/>
<xsd:attribute name="units" type="xsd:string"/>
<xsd:attribute name="IRintensity" type="xsd:double"/>
<xsd:attribute name="IRintensityunits" type="xsd:string"/>
<xsd:attribute name="symmetry" type="xsd:string"/>
<xsd:attribute name="real_zero_imag" type="xsd:string"/>
<xsd:attribute name="errorincompletewrite" type="xsd:integer"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
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Element: cube

Name cube
Type Locally-defined complex type
Nillable no
Abstract no
Documentation Metadata for a cube dataset
XML Instance Representation
<molpro-output:cube
method="xsd:string [0..1] ?">
Start Choice [0..*]
<molpro-output:field
quantity="xsd:string [0..1]"
type="xsd:string [0..1]"
number="xsd:string [0..1]"
symmetry="xsd:string [0..1]"
occupancy="xsd:double [0..1]"
energy="xsd:double [0..1]"
file="xsd:string [0..1]"/> [1]
<molpro-output:dimensions> list of: xsd:double </molpro-output:dimensions> [1]
<molpro-output:origin> list of: xsd:double </molpro-output:origin> [1]
<molpro-output:axes> list of: xsd:double </molpro-output:axes> [1]
<molpro-output:step> list of: xsd:double </molpro-output:step> [1]
End Choice
</molpro-output:cube>
Schema Component Representation
<xsd:element name="cube">
<xsd:complexType>
<xsd:choice minOccurs="0" maxOccurs="unbounded">
<xsd:element name="field" minOccurs="1" maxOccurs="1">
<xsd:complexType>
<xsd:attribute name="quantity" type="xsd:string"/>
<xsd:attribute name="type" type="xsd:string"/>
<xsd:attribute name="number" type="xsd:string"/>
<xsd:attribute name="symmetry" type="xsd:string"/>
<xsd:attribute name="occupancy" type="xsd:double"/>
<xsd:attribute name="energy" type="xsd:double"/>
<xsd:attribute name="file" type="xsd:string"/>
</xsd:complexType>
</xsd:element>
<xsd:element name="dimensions" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:list itemType="xsd:double"/>
</xsd:simpleType>
</xsd:element>
<xsd:element name="origin" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:list itemType="xsd:double"/>
</xsd:simpleType>
</xsd:element>
<xsd:element name="axes" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:list itemType="xsd:double"/>
</xsd:simpleType>
</xsd:element>
<xsd:element name="step" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:list itemType="xsd:double"/>
</xsd:simpleType>
</xsd:element>
</xsd:choice>
<xsd:attribute name="method" type="xsd:string"/>
</xsd:complexType>
</xsd:element>
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Element: plot

Name plot
Type Locally-defined complex type
Nillable no
Abstract no
Documentation Metadata for a plot from a Molpro table
XML Instance Representation
<molpro-output:plot
table="xsd:string [0..1] ?"
plot="xsd:string [0..1] ?"
type="xsd:string [0..1] ?"
Allow any attributes from the following namespace(s): http://www.w3.org/1999/xlink (lax validation).
/>
Schema Component Representation
<xsd:element name="plot">
<xsd:complexType>
<xsd:attribute name="table" type="xsd:string"/>
<xsd:attribute name="plot" type="xsd:string"/>
<xsd:attribute name="type" type="xsd:string"/>
<xsd:anyAttribute namespace="http://www.w3.org/1999/xlink" processContents="lax"/>
</xsd:complexType>
</xsd:element>
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