initialization
Type |
Status |
---|---|
CML extraction template |
|
HTML5 representation |
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
1<comment class="example.output" id="initialization">
2 <module dictRef="cc:initialization" id="jobInitialization">
3 <parameterList>
4 <parameter dictRef="gr:vectorTitle">
5 <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>
6 </parameter>
7 <parameter dictRef="gr:integralTitle">
8 <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>
9 </parameter>
10 <parameter dictRef="cc:charge">
11 <scalar dataType="xsd:double" units="nonsi:elementary_charge">0.0000</scalar>
12 </parameter>
13 <parameter dictRef="cc:spinMultiplicity">
14 <scalar dataType="xsd:integer">2</scalar>
15 </parameter>
16 </parameterList>
17 </module>
18 </comment>