Gaussian¶

General Info¶

Gaussian - 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	<scalar dictRef=”cc:program”> <scalar dictRef=”cc:program”>	Gaussian 09
Author	Username fullname	Doe, John
Formula	Atom count from final geometry	H 1 O 40 P 1 Ti 1 W 11
Calculation type	Custom logic [1]	Geometry optimization Minimum
Method	DFT	DFT

Gaussian - General Info with additional fields (if thermochemistry module exists)¶
Field	Source	Sample value
Temperature	<scalar dictRef=”cc:temp”>	298.15 K
Pressure	<scalar dictRef=”cc:press”>	1.0 atm

Atoms and Basis Sets¶

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 core, or simply basis.

In geometry optimizations calculations, next to geometry section header there will appear the word (optimized), pointing that this geometry is the last one from all optimization steps and has converged.

If the geometry optimization did not converge, there will appear the phrase (calculation did not converge).

If there are multiple geometries we’ll capture it’s last appearance.

Molecular Info¶

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

Molecular Info - Main fields¶
Field	Source	Description
Multiplicity	Appears in qmm module <array dictRef=”g:multiplicity”> l101.zmat module l101.zmata module l9999.archive module <scalar @dictRef=’x:spinMultiplicity’>
Charge	It can appear on same places that multiplicity field and also in l9999.archive module
QMMM	<module cmlx:templateRef=”l101.qmmm”>
Frozen section	<module cmlx:templateRef=”l101.modredundant”>
Point group	<module cmlx:templateRef=”l202.stoich”>
Solvation	<module cmlx:templateRef=”l301.pcm.standard”>	Solvation parameters

Modules¶

Energies¶

Data source: <scalar dictRef=’g:rbhflyp’>

Data source: <scalar dictRef=’cc:dispenergy’>

Data source: <module cmlx:templateRef=’l120’>

Data source: <module cmlx:templateRef=’l122’>

Data source: <module cmlx:templateRef=’l716.zeropoint’>

Data source: <module cmlx:templateRef=’l9999.archive’>

../_images/GAUSSIAN_module_energies1.png

Spin¶

Data source: <module cmlx:templateRef=’l601.mullikenspin’>

Data source: <scalar dictRef=’cc:spincontamination’>

../_images/GAUSSIAN_module_l601_mullikenspin.png

IR spectrum¶

Data source: <module cmlx:templateRef=’l716.freq.chunkx’>

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

../_images/GAUSSIAN_module_frequencies.png

Mulliken atomic charges¶

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

Dipole / Multipole moment¶

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

../_images/GAUSSIAN_module_dipole_moment.png

Electronic coupling for Excitation Energy Transfer¶

Data source: <module cmlx:templateRef=”l925”>

Final Excitation Energies¶

Data source: <module cmlx:templateRef=’l914’>

[1]

string gaussian:getCalcType boolean isOptimization boolean hasStationaryPoint boolean hasMinimum boolean isEET

$isOptimization       Exists module <module cmlx:templateRef="l103" > ?
$hasStationaryPoiny   'Stationary point found' appears in <module cmlx:templateRef="l103.optimizedparam" > ?
$hasMinimum           'Search for a local minimum' appears in <module cmlx:templateRef="l103.localminsaddle" > ?
$isEET                Exists module <module cmlx:templateRef="l925" > ?


<!-- Calculation type related constants -->

<xsl:param name="isOptimization" as="xs:boolean"/>
<xsl:param name="hasStationaryPoint" as="xs:boolean"/>
<xsl:param name="hasMinimum" as="xs:boolean"/>
<xsl:param name="isEET" as="xs:boolean"/>

<xsl:choose>
    <xsl:when test="$isEET">
        <xsl:sequence select="'Excitation energy transfer'"/>
    </xsl:when>
    <xsl:otherwise>
        <xsl:variable name="calcType" select="if($isOptimization) then 'Geometry optimization' else 'Single point'"/>
        <xsl:choose>
            <xsl:when test="$hasStationaryPoint">
                <xsl:variable name="hasMinimum" select="if($hasMinimum) then ' Minimum' else ' TS'"/>
                <xsl:sequence select="concat($calcType, ' ' , $hasMinimum)"/>
            </xsl:when>
            <xsl:otherwise>
                <xsl:sequence select="concat($calcType, ' Structure')"/>
            </xsl:otherwise>
        </xsl:choose>
    </xsl:otherwise>
</xsl:choose>