molcas.input

Table 661. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source MOLCAS input
idmolcas.input
nameMOLCAS input
xml:basetopTemplate.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>