Gaussian

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

---

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>
        
                           

   ↩︎

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

General Info - HTML example/s

General Info with thermochemistry- HTML example/s

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.

Atomic coordinates - HTML example/s

Atomic coordinates - (with core section) - HTML example/s

Atomic coordinates - (fragment with ecp section) - HTML example/s

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

Molecular Info - HTML example/s

Molecular Info with QM/MM section - HTML example/s

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'>

Energies - HTML example/s

Energies 2 - HTML example/s

Spin

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

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

Mulliken atomic spin densities / S**2 - HTML example/s

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.

IR spectrum - HTML example/s

Mulliken atomic charges

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

Mulliken atomic charges - HTML example/s

Dipole / Multipole moment

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

Dipole / Multipole moment - HTML example/s

Electronic coupling for Excitation Energy Transfer

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

Electronic coupling for Excitation Energy Transfer - HTML example/s

Final Excitation Energies

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

Final Excitation Energies - HTML example/s

Intrinsic Reaction Coordinate

Data source: <module cmlx:templateRef='l123'>

This section presents the results of an Intrinsic Reaction Coordinate (IRC) calculation, which traces the minimum energy path connecting the transition state to reactants and products.

It is organised into four sub-sections:

• Setup: A table summarising the IRC calculation parameters, such as step size, maximum number of path points, integration scheme, and Hessian settings.

• Energy Profile: An interactive plot of total energy (Hartree) versus reaction coordinate. Clicking on any point along the curve displays the corresponding molecular geometry in the Geometry table.

• Summary: A table listing, for each IRC point, the step index, reaction coordinate value, and energy relative to the transition state (ΔE in Hartree).

• Geometry: A table of Cartesian coordinates (Å) for the molecular geometry at the IRC point selected in the Energy Profile plot.

IRC - HTML example/s