molpro-output XML Schema

Printer-friendly Version
XML Instance Representation:
[ Expand All | Collapse All ]

Schema Component Representation:
[ Expand All | Collapse All ]

Table of Contents

top

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
top

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
top

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
top

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
top

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
top

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
top

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
top

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
top

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
top

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
top

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
top

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
top

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
top

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
top

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
top

Simple Type: doubles

Super-types: None
Sub-types: None
Name doubles
Content
  • List of: xsd:double
Schema Component Representation
top

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
top

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
top

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
top

Generated by xs3p (old link) . Last modified: 08/29/2022 13:35:48