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 Alvarez Moreno, Moises
Formula Atom count from final geometry H 1 O 40 P 1 Ti 1 W 11
Calculation type Custom logic 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

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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.

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Molecular Info

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

Molecular Info - Main fields
Field Source Description
Multiplicity

Appears in

 
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

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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’>

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Spin

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

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

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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.

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Mulliken atomic charges

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

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Dipole / Multipole moment

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

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Final Excitation Energies

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

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[1]

string gaussian:getCalcType boolean isOptimization boolean hasStationaryPoint boolean hasMinimum

$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" > ?


<!-- Calculation type related constants -->
<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>