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 )

../_images/ORCA_header.png

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.

../_images/ORCA_geometry.png

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

../_images/ORCA_molecularinfo.png

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’>

../_images/ORCA_bonddistances.png

Solvation input

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

../_images/ORCA_solvationinput.png

Restrictions in the Geometry Optimization

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

../_images/ORCA_restrictions.png

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’>

../_images/ORCA_module_scfenergy.png

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’>

../_images/ORCA_module_irspectrum.png ../_images/ORCA_module_frequencies.png

Population analysis

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

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

../_images/ORCA_module_popanal1.png ../_images/ORCA_module_popanal2.png

Electrostatic moments

Data source: Charge parameter on General settings section of scfsettings

Data source: modulecmlx:templateRef=’electricproperties’

../_images/ORCA_module_electrostatic.png

Broken symmetry magnetic coupling analysis

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

../_images/ORCA_module_brokensymm.png

Frontier orbitals

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

../_images/ORCA_module_frontierorb1.png ../_images/ORCA_module_frontierorb2.png

Natural orbitals

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

../_images/ORCA_module_natural.png

NMR Shielding tensors

Data source:

  • <module cmlx:templateRef=”nmr”>

../_images/ORCA_module_nmr.png

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’>

../_images/ORCA_module_tddft1.png ../_images/ORCA_module_tddft2.png

g-matrix and ZFS

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

../_images/ORCA_module_eprnmr.png

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’>

../_images/ORCA_module_finalresults1.png ../_images/ORCA_module_finalresults2.png ../_images/ORCA_module_finalresults3.png
1

string orca:getCalcType boolean isOptimization boolean isBrokenSymm boolean hasVibrations integer negativeFrequenciesCount

 1    $isOptimization        Refers to function orca:isOptimization($commands), which searches optimitzation keywords from <module cmlx:templateRef="input" > module
 2    $isBrokenSymm          Refers to function orca:isBrokenSymm($commands)  which searches BrokenSymm keyword from <module cmlx:templateRef="input" > module
 3    $hasVibrations         Exists module <module cmlx:templateRef="vibrations" > ?
 4    $negativeFrequenciesCount   Count negative frequencies from <module cmlx:templateRef="vibrations" > ?
 5
 6
 7    <!-- Calculation type related constants -->
 8    <xsl:variable name="orca:GeometryOptimization" select="'Geometry optimization'" />
 9    <xsl:variable name="orca:SinglePoint" select="'Single point'" />
10    <xsl:variable name="orca:BrokenSymmetry" select="'Broken symmetry'" />
11    <xsl:variable name="orca:TransitionState" select="'TS'" />
12    <xsl:variable name="orca:Minimum" select="'Minimum'"/>
13
14    <!-- Calculation type variables -->
15    <xsl:param name="isOptimization" as="xs:boolean"/>
16    <xsl:param name="isBrokenSymm" as="xs:boolean"/>
17    <xsl:param name="hasVibrations" as="xs:boolean"/>
18    <xsl:param name="negativeFrequenciesCount" as="xs:integer"/>
19
20    <xsl:variable name="type">
21        <xsl:choose>
22            <xsl:when test="$isOptimization">
23                <xsl:value-of select="$orca:GeometryOptimization"/>
24            </xsl:when>
25            <xsl:when test="$isBrokenSymm">
26                <xsl:value-of select="$orca:BrokenSymmetry"/>
27            </xsl:when>
28            <xsl:otherwise>
29                <xsl:value-of select="$orca:SinglePoint"/>
30            </xsl:otherwise>
31        </xsl:choose>
32    </xsl:variable>
33
34    <xsl:variable name="type2">
35        <xsl:if test="$hasVibrations">
36            <xsl:choose>
37                <xsl:when test="$negativeFrequenciesCount > 0">
38                    <xsl:value-of select="$orca:TransitionState"/>
39                </xsl:when>
40                <xsl:otherwise>
41                    <xsl:value-of select="$orca:Minimum"/>
42                </xsl:otherwise>
43            </xsl:choose>
44        </xsl:if>
45    </xsl:variable>
46
47    <xsl:value-of select="concat($type, ' ', $type2)"/>
2

string orca:getMehods nodeset section boolean isTddft

 1        $section    Input section elements from <module cmlx:templateRef="input"> module
 2        $isTddft    Refers to function orca:isTddft($commands) which searches tddft keywords from <module cmlx:templateRef="input" > module
 3
 4        <xsl:for-each select="$section/cml:array[@dictRef='cc:keywords']">
 5            <xsl:variable name="line" select="./text()"/>
 6            <xsl:for-each select="tokenize($line,'\s+')">
 7                <xsl:variable name="command" select="."/>
 8                <xsl:choose>
 9                    <xsl:when test="matches(upper-case($command), $orca:methodsRegex)">
10                        <xsl:if test="$isTddft and matches(upper-case($command), '(DFT|HF)')">TD</xsl:if><xsl:value-of select="$command"/><xsl:text> </xsl:text>
11                    </xsl:when>
12                    <xsl:when test="matches(upper-case($command),$orca:calculationLevelRegex)">
13                        <xsl:if test="$isTddft">TD</xsl:if><xsl:value-of select="$orca:calculationLevels/level[@id=upper-case($command)]/@method"/><xsl:text> </xsl:text>
14                    </xsl:when>
15                </xsl:choose>
16            </xsl:for-each>
17        </xsl:for-each>
18
19        <xsl:variable name="blocklines" select="$section//cml:module[@cmlx:templateRef='block']/cml:scalar"/>
20        <xsl:for-each select="$blocklines">
21            <xsl:variable name="line" select="./text()"/>
22            <xsl:for-each select="tokenize($line,'\s+')">
23                <xsl:variable name="command" select="."/>
24                <xsl:choose>
25                    <xsl:when test="matches(upper-case($command), $orca:methodsRegex)">
26                        <xsl:if test="$isTddft and matches(upper-case($command), '(DFT|HF)')">TD</xsl:if><xsl:value-of select="$command"/><xsl:text> </xsl:text>
27                    </xsl:when>
28                    <xsl:when test="matches(upper-case($command),$orca:calculationLevelRegex)">
29                        <xsl:if test="$isTddft">TD</xsl:if><xsl:value-of select="$orca:calculationLevels/level[@id=upper-case($command)]/@method"/><xsl:text> </xsl:text>
30                    </xsl:when>
31                </xsl:choose>
32            </xsl:for-each>
33        </xsl:for-each>