initialization

Implementation level

Type	Status
CML extraction template
HTML5 representation

Template attributes

Attribute	Value
source	GronOR cml
id	initialization
xml:base	initialization.xml

Input

 OpenMolcas header from Seward (integral module)
 (No title provided by user)
...

 Integral file title:   Integrals in Common molecular orbital basis with tau_MO = 0.100E-04
                        from openMolcas to GronOr by rdtraint
...

 Spin multiplicity (2S+1)                       3

Output text

<comment class="example.output" id="initialization">
        <module dictRef="cc:initialization" id="jobInitialization">
            <parameterList>
                <parameter dictRef="gr:vectorTitle">
                    <array dataType="xsd:string" delimiter="|" size="2">(No title provided by user)|Integrals generated by Gateway/Seward, Wed Apr 28 15:27:59 2021</array>
                </parameter>
                <parameter dictRef="gr:integralTitle">
                    <array dataType="xsd:string" delimiter="|" size="2">Integrals in Common molecular orbital basis with tau_MO = 0.100E-04|from openMolcas to GronOr by rdtraint</array>
                </parameter>
                <parameter dictRef="cc:charge">
                    <scalar dataType="xsd:double" units="nonsi:elementary_charge">0.0000</scalar>
                </parameter>
                <parameter dictRef="cc:spinMultiplicity">
                    <scalar dataType="xsd:integer">2</scalar>
                </parameter>
            </parameterList>
        </module>
    </comment>