ORCA

Orca

General Info

Orca - General Info - Main fields

Field	Source	Sample value
Title	Set on Browse calculation publication	Sample calculation
Browse Item	URL pointing Browse published item	https://iochem-bd.iciq.es/browse/handle/100/1722
Program	header template	Orca 3.0.1
Author	Username fullname	Doe, John
Formula	Atom count from final geometry	H 2 Fe 1 O 1
Calculation type	Custom logic [^1]	Geometry optimization Minimum
Method(s)	Custom logic [^2]	DFT ( PBE0 )

Modules

Atomic coordinates

After header section, our HTML resume will output a xyz coordinates table with current molecule atoms.

For every atom, we will output it's serial number, atom type, coordinates in angstroms, basis used and contraction.

Molecular Info

This section captures molecule additional information not captured on previous section.

Molecular Info - Main fields

Field	Source	Sample value
Multiplicity	Readed from Mul parameter on General settings section of scfsettings module	1
Charge	Readed from Charge parameter on General settings section of scfsettings module	0

Bond distances

Data source (to read molecule and calculate bonds): <module cmlx:templateRef='input'>

Data source (to read molecule and calculate bonds): <module cmlx:templateRef='geometry'>

Solvation input

Data source: <module cmlx:templateRef='cosmo'>

Restrictions in the Geometry Optimization

Data source: <module cmlx:templateRef='optsetup'>

Total SCF energy

Data source: <module cmlx:templateRef='totalenergy'>

Data source: <module cmlx:templateRef='mp2'>

Data source: <module cmlx:templateRef='ci'>

Data source: <module cmlx:templateRef='d3'>

IR spectrum / Vibrational frequencies

This module will display JSpecView + JSmol plugins (using javascript libraries) working together to represent molecule IR spectrum.

Data source: <module cmlx:templateRef='vibrations'>

Data source: <module cmlx:templateRef='irspectrum'>

Population analysis

Data source <module cmlx:templateRef='loewdin'>

Data source <module cmlx:templateRef='mullikenpopulation'>

Electrostatic moments

Data source: Charge parameter on General settings section of scfsettings

Data source: <module cmlx:templateRef='electricproperties'>

Broken symmetry magnetic coupling analysis

Data source: <module cmlx:templateRef="brokensym">

Frontier orbitals

Data source: <module cmlx:templateRef='orbitalenergies'>

Natural orbitals

Data source: <module cmlx:templateRef='natural'>

NMR Shielding tensors

Data source:

• <module cmlx:templateRef="nmr">

TDHF / TDDFT

This section displays an interative chart to visualize root energies and an additional table with most relevant dominant contributions to each root

Data source: <module cmlx:templateRef='tddft'>

Data source: <module cmlx:templateRef='orbitalenergies'>

g-matrix and ZFS

Data source: <module cmlx:templateRef='eprnmr'>

Final results

Data source: <module cmlx:templateRef='totalenergy'>

Data source: <module cmlx:templateRef='spincontamination'>

Data source: <module cmlx:templateRef='innerenergy'>

Data source: <module cmlx:templateRef='mp2'>

Data source: <module cmlx:templateRef='ci'>

Data source: <module cmlx:templateRef='dftd3'>

[^1]: string orca:getCalcType boolean isOptimization boolean isBrokenSymm boolean hasVibrations integer negativeFrequenciesCount

        $isOptimization        Refers to function orca:isOptimization($commands), which searches optimitzation keywords from <module cmlx:templateRef="input" > module  
        $isBrokenSymm          Refers to function orca:isBrokenSymm($commands)  which searches BrokenSymm keyword from <module cmlx:templateRef="input" > module
        $hasVibrations         Exists module <module cmlx:templateRef="vibrations" > ?
        $negativeFrequenciesCount   Count negative frequencies from <module cmlx:templateRef="vibrations" > ?                            
                   
        
        <!-- Calculation type related constants -->
        <xsl:variable name="orca:GeometryOptimization" select="'Geometry optimization'" />
        <xsl:variable name="orca:SinglePoint" select="'Single point'" />
        <xsl:variable name="orca:BrokenSymmetry" select="'Broken symmetry'" />    
        <xsl:variable name="orca:TransitionState" select="'TS'" />
        <xsl:variable name="orca:Minimum" select="'Minimum'"/>

        <!-- Calculation type variables -->
        <xsl:param name="isOptimization" as="xs:boolean"/>
        <xsl:param name="isBrokenSymm" as="xs:boolean"/>
        <xsl:param name="hasVibrations" as="xs:boolean"/>
        <xsl:param name="negativeFrequenciesCount" as="xs:integer"/>
        
        <xsl:variable name="type">
            <xsl:choose>
                <xsl:when test="$isOptimization">
                    <xsl:value-of select="$orca:GeometryOptimization"/>
                </xsl:when>
                <xsl:when test="$isBrokenSymm">
                    <xsl:value-of select="$orca:BrokenSymmetry"/>
                </xsl:when>
                <xsl:otherwise>
                    <xsl:value-of select="$orca:SinglePoint"/>
                </xsl:otherwise>
            </xsl:choose>     
        </xsl:variable>
        
        <xsl:variable name="type2">
            <xsl:if test="$hasVibrations">
                <xsl:choose>
                    <xsl:when test="$negativeFrequenciesCount > 0">
                        <xsl:value-of select="$orca:TransitionState"/>
                    </xsl:when>
                    <xsl:otherwise>
                        <xsl:value-of select="$orca:Minimum"/>
                    </xsl:otherwise>
                </xsl:choose>
            </xsl:if>        
        </xsl:variable>
        
        <xsl:value-of select="concat($type, ' ', $type2)"/>

[^2]: string orca:getMehods nodeset section boolean isTddft

     
            $section    Input section elements from <module cmlx:templateRef="input"> module  
            $isTddft    Refers to function orca:isTddft($commands) which searches tddft keywords from <module cmlx:templateRef="input" > module                           
                                
            <xsl:for-each select="$section/cml:array[@dictRef='cc:keywords']">
                <xsl:variable name="line" select="./text()"/>
                <xsl:for-each select="tokenize($line,'\s+')">
                    <xsl:variable name="command" select="."/>
                    <xsl:choose>
                        <xsl:when test="matches(upper-case($command), $orca:methodsRegex)">
                            <xsl:if test="$isTddft and matches(upper-case($command), '(DFT|HF)')">TD</xsl:if><xsl:value-of select="$command"/><xsl:text> </xsl:text>    
                        </xsl:when>                   
                        <xsl:when test="matches(upper-case($command),$orca:calculationLevelRegex)">
                            <xsl:if test="$isTddft">TD</xsl:if><xsl:value-of select="$orca:calculationLevels/level[@id=upper-case($command)]/@method"/><xsl:text> </xsl:text>
                        </xsl:when>
                    </xsl:choose>                             
                </xsl:for-each>
            </xsl:for-each>
            
            <xsl:variable name="blocklines" select="$section//cml:module[@cmlx:templateRef='block']/cml:scalar"/>
            <xsl:for-each select="$blocklines">
                <xsl:variable name="line" select="./text()"/>                    
                <xsl:for-each select="tokenize($line,'\s+')">
                    <xsl:variable name="command" select="."/>                
                    <xsl:choose>
                        <xsl:when test="matches(upper-case($command), $orca:methodsRegex)">
                            <xsl:if test="$isTddft and matches(upper-case($command), '(DFT|HF)')">TD</xsl:if><xsl:value-of select="$command"/><xsl:text> </xsl:text>    
                        </xsl:when>
                        <xsl:when test="matches(upper-case($command),$orca:calculationLevelRegex)">
                            <xsl:if test="$isTddft">TD</xsl:if><xsl:value-of select="$orca:calculationLevels/level[@id=upper-case($command)]/@method"/><xsl:text> </xsl:text>
                        </xsl:when>
                    </xsl:choose>             
                </xsl:for-each>                
            </xsl:for-each>