molcas.input¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
| Attribute | Value |
|---|---|
| source | MOLCAS input |
| id | molcas.input |
| name | MOLCAS input |
| xml:base | topTemplate.xml |
Comment
> DO WHILE
&SEWARD &END
Symmetry
Y XYZ
Basis set
C.ano-s...4s3p1d.
C 0.73915685 0.00000000 -0.19129462 Angstrom
End of Basis
Basis set
H.ano-s...2s1p.
H1 1.37322192 0.00000000 0.69209432 Angstrom
H2 0.99210112 0.87816821 -0.78047182 Angstrom
End of Basis
End of Input
&RASSCF &END
Nactel
6 0 0
Inactive
2 0 3 1
RAS2
3 1 2 1
End of Input
&CASPT2 &END
End of Input
&SLAPAF &END
End of Input
> END DO
&MCKINLEY &END
End of Input
Output text
<comment class="example.output" id="molcas.input">
<module id="molcas.input">
<module cmlx:templateRef="basis">
<array delimiter="|" dictRef="m:basis1" size="7">C|ano-s|||4s3p1d||</array>
<list>
<scalar dataType="xsd:string" dictRef="m:label">C</scalar>
<scalar dataType="xsd:double" dictRef="cc:x3">0.73915685</scalar>
<scalar dataType="xsd:double" dictRef="cc:y3">0.00000000</scalar>
<scalar dataType="xsd:double" dictRef="cc:z3">-0.19129462</scalar>
</list>
</module>
<module cmlx:templateRef="basis">
<array delimiter="|" dictRef="m:basis1" size="7">H|ano-s|||2s1p||</array>
<list>
<scalar dataType="xsd:string" dictRef="m:label">H1</scalar>
<scalar dataType="xsd:double" dictRef="cc:x3">1.37322192</scalar>
<scalar dataType="xsd:double" dictRef="cc:y3">0.00000000</scalar>
<scalar dataType="xsd:double" dictRef="cc:z3">0.69209432</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="m:label">H2</scalar>
<scalar dataType="xsd:double" dictRef="cc:x3">0.99210112</scalar>
<scalar dataType="xsd:double" dictRef="cc:y3">0.87816821</scalar>
<scalar dataType="xsd:double" dictRef="cc:z3">-0.78047182</scalar>
</list>
</module>
<map id="atomTypeLabels">
<link from="C" to="C" />
<link from="C" to="C" />
<link from="H1" to="H" />
<link from="H2" to="H" />
<link from="H2" to="H" />
</map>
<module dictRef="unprocessed">
<scalar dataType="xsd:string" dictRef="m:inputline">> DO WHILE</scalar>
<scalar dataType="xsd:string" dictRef="m:inputline" />
<scalar dataType="xsd:string" dictRef="m:inputline">&SEWARD &END</scalar>
<scalar dataType="xsd:string" dictRef="m:inputline">Symmetry</scalar>
<scalar dataType="xsd:string" dictRef="m:inputline">Y XYZ</scalar>
<scalar dataType="xsd:string" dictRef="m:inputline">End of Input</scalar>
<scalar dataType="xsd:string" dictRef="m:inputline" />
<scalar dataType="xsd:string" dictRef="m:inputline">&RASSCF &END</scalar>
<scalar dataType="xsd:string" dictRef="m:inputline">Nactel</scalar>
<scalar dataType="xsd:string" dictRef="m:inputline">6 0 0</scalar>
<scalar dataType="xsd:string" dictRef="m:inputline">Inactive</scalar>
<scalar dataType="xsd:string" dictRef="m:inputline">2 0 3 1</scalar>
<scalar dataType="xsd:string" dictRef="m:inputline">RAS2</scalar>
<scalar dataType="xsd:string" dictRef="m:inputline">3 1 2 1</scalar>
<scalar dataType="xsd:string" dictRef="m:inputline">End of Input</scalar>
<scalar dataType="xsd:string" dictRef="m:inputline" />
<scalar dataType="xsd:string" dictRef="m:inputline">&CASPT2 &END</scalar>
<scalar dataType="xsd:string" dictRef="m:inputline">End of Input</scalar>
<scalar dataType="xsd:string" dictRef="m:inputline" />
<scalar dataType="xsd:string" dictRef="m:inputline">&SLAPAF &END</scalar>
<scalar dataType="xsd:string" dictRef="m:inputline">End of Input</scalar>
<scalar dataType="xsd:string" dictRef="m:inputline" />
<scalar dataType="xsd:string" dictRef="m:inputline">> END DO</scalar>
<scalar dataType="xsd:string" dictRef="m:inputline" />
<scalar dataType="xsd:string" dictRef="m:inputline">&MCKINLEY &END</scalar>
<scalar dataType="xsd:string" dictRef="m:inputline">End of Input</scalar>
</module>
</module>
</comment>
Template definition
<templateList> <template id="basis" name="Basis set" pattern="\s*(?i)BASIS\s*SET\s*" endPattern="\s*(?i)END\s*OF\s*BASIS.*\s*" endOffset="1" repeat="*"> <record /> <record>{X,m:basisline}</record> <transform process="addChild" id="test" xpath="." elementName="cml:scalar" dictRef="m:basis1" value="$string((tokenize(.//cml:scalar[@dictRef='m:basisline'],'\.'))[1])" /> <transform process="addChild" id="test" xpath="." elementName="cml:scalar" dictRef="m:basis2" value="$string((tokenize(.//cml:scalar[@dictRef='m:basisline'],'\.'))[2])" /> <transform process="addChild" id="test" xpath="." elementName="cml:scalar" dictRef="m:basis3" value="$string((tokenize(.//cml:scalar[@dictRef='m:basisline'],'\.'))[3])" /> <transform process="addChild" id="test" xpath="." elementName="cml:scalar" dictRef="m:basis4" value="$string((tokenize(.//cml:scalar[@dictRef='m:basisline'],'\.'))[4])" /> <transform process="addChild" id="test" xpath="." elementName="cml:scalar" dictRef="m:basis5" value="$string((tokenize(.//cml:scalar[@dictRef='m:basisline'],'\.'))[5])" /> <transform process="addChild" id="test" xpath="." elementName="cml:scalar" dictRef="m:basis6" value="$string((tokenize(.//cml:scalar[@dictRef='m:basisline'],'\.'))[6])" /> <transform process="addChild" id="test" xpath="." elementName="cml:scalar" dictRef="m:basis7" value="$string((tokenize(.//cml:scalar[@dictRef='m:basisline'],'\.'))[7])" /> <template pattern=".*" endPattern=".*" endPattern2="~" repeat="*"> <record>{A,m:label}{F,cc:x3}{F,cc:y3}{F,cc:z3}{X,x:units}.*</record> <transform process="addChild" id="atomType" xpath="." elementName="cml:scalar" dictRef="atomType" value="$string((//cml:scalar[@dictRef='m:basis1'])[last()])" /> <transform process="addChild" id="atomLabel" xpath="." elementName="cml:scalar" dictRef="atomLabel" value="$string((//cml:scalar[@dictRef='m:label'])[last()])" />
</template> <transform process="pullup" xpath=".//cml:list[cml:scalar[@dictRef='m:label']]" repeat="2" /> <transform process="addChild" id="atomType" xpath="." elementName="cml:scalar" dictRef="cc:elementType" value="$string((tokenize(.//cml:scalar[@dictRef='m:basisline'],'\.'))[1])" /> <transform process="delete" xpath=".//cml:scalar[@dictRef='m:basisline']" /> <transform process="createArray" delimiter="|" xpath="." from=".//cml:scalar[starts-with(@dictRef,'m:basis')]" /> <transform process="pullup" xpath=".//cml:list/cml:list" /> <transform process="delete" xpath=".//cml:list[count(*) = 0]" /> <transform process="delete" xpath=".//cml:scalar[not(text())]" />
</template> <transform process="addMap" xpath="." id="atomTypeLabels" from=".//cml:scalar[@dictRef='atomLabel']" to=".//cml:scalar[@dictRef='atomType']" /> <transform process="delete" xpath=".//cml:scalar[@id='atomType']" /> <transform process="delete" xpath=".//cml:scalar[@id='atomLabel']" /> <template id="xfield" name="Xfield integrals" pattern="\s*(?i)XFIELD\s*INTEGRALS.*" endPattern="\s*" endPattern2="\s*[a-zA-Z].*"> <record /> <record>{I,x:linecount}</record> <record repeat="*" makeArray="true">{F,m:xfiecol1}{F,m:xfiecol2}{F,m:xfiecol3}{F,m:xfiecol4}{F,m:xfiecol5}{F,m:xfiecol6}{F,m:xfiecol7}</record> <transform process="pullup" xpath=".//cml:scalar" /> <transform process="pullup" xpath=".//cml:array" /> <transform process="delete" xpath=".//cml:list" />
</template> <template id="keyword" name="One line value keywords" pattern="\s*(?i)\s*(UHF|TS|KSDFT).*" endPattern=".*" endPattern2="~"> <record repeat="*">{X,m:keyword}</record>
</template> <template pattern=".*" endPattern="~" repeat="*" endOffset="0"> <record repeat="*">{X,m:inputline}</record>
</template> <transform process="move" xpath=".//cml:scalar[@dictRef='m:keyword']" to="." /> <transform process="delete" xpath=".//cml:module[@cmlx:templateRef='keyword']" /> <transform process="addChild" xpath="." elementName="cml:module" dictRef="unprocessed" /> <transform process="move" xpath=".//cml:scalar[@dictRef='m:inputline']" to=".//cml:module[@dictRef='unprocessed']" /> <transform process="delete" xpath=".//cml:list[count(*) = 0]" /> <transform process="delete" xpath=".//cml:module[count(*) = 0]" />
</templateList>