General Info

Table 5. Gaussian - General Info - Main fields

FieldSourceSample value
Title Set on Browse calculation publication Sample calculation
Browse Item URL pointing Browse published item https://argo.urv.es:8080/jspui/handle/123456789/6
Program <scalar dictRef="cc:program"> | <scalar dictRef="cc:program"> templateGaussian 09
Author Username fullname Alvarez Moreno, Moises
Formula Atom count from final geometry H 1 O 40 P 1 Ti 1 W 11
Calculation typeCustom logic[2] Geometry optimization Minimum
MethodDFTDFT


Table 6. Gaussian - General Info with additional fields (if thermochemistry module exists)

FieldSourceSample value
Temperature <scalar dictRef="cc:temp"> 298.15 K
Pressure <scalar dictRef="cc:press"> 1.0 atm


Example 23. General Info - HTML example/s


Example 24. General Info with thermochemistry- HTML example/s


[2]



[2]

string gaussian:getCalcType (isOptimization,  
 hasStationaryPoint,  
 hasMinimum); 
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>