properties¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
| Attribute | Value |
|---|---|
| source | MOLCAS log |
| id | properties |
| pattern | \s*Expectation\svalues\sof\svarious\sproperties.* |
| pattern2 | \s*(?:\+\+)?\s*Molecular\s[Pp]roperties:.* |
| endPattern | \s*\-\-\s* |
| endPattern2 | .*ZZ=.*$\s*((?!In).)+ |
| endPattern3 | ~ |
| repeat | * |
| endOffset | 1 |
| xml:base | modules/properties/properties.xml |
Comment
Expectation values of various properties:
-----------------------------------------
...
--
Input
Expectation values of various properties for root number: 1
-----------------------------------------------------------
++ Molecular Properties:
---------------------
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= 0.0000 Y= 0.0417 Z= 0.0000 Total= 0.0417
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= 0.0000 -0.0011 0.0000
XX= -100.0019 XY= 0.0000 XZ= -8.0446 YY= -37.1367
YZ= 0.0000 ZZ= -96.3868
In traceless form (Debye*Ang)
XX= -33.2401 XY= 0.0000 XZ= -12.0670 YY= 61.0576
YZ= 0.0000 ZZ= -27.8175
--
Output text
<comment class="example.output" id="properties">
<module cmlx:templateRef="properties">
<scalar dataType="xsd:integer" dictRef="m:rootnumber">1</scalar>
<module cmlx:templateRef="mol.props">
<list cmlx:templateRef="dipole">
<array dataType="xsd:double" dictRef="m:dipole" size="3">0.0000 0.0417 0.0000</array>
<scalar dataType="xsd:double" dictRef="m:total">0.0417</scalar>
<array dataType="xsd:double" dictRef="m:operatororig" size="3">0.0000 0.0000 0.0000</array>
</list>
<list cmlx:templateRef="quadrupole">
<array dataType="xsd:double" dictRef="m:quadvalue" size="6">-100.0019 0.0000 -8.0446 -37.1367 0.0000 -96.3868</array>
<array dataType="xsd:double" dictRef="m:operatororig" size="3">0.0000 -0.0011 0.0000</array>
<array dataType="xsd:double" dictRef="m:quadtracevalue" size="6">-33.2401 0.0000 -12.0670 61.0576 0.0000 -27.8175</array>
</list>
</module>
</module>
</comment>
Template definition
<templateList> <xi:include href="modules/properties/prop.root.xml" /> <xi:include href="modules/properties/mol.props.xml" />
</templateList>
<transform process="pullup" xpath=".//cml:scalar[@dictRef='m:rootnumber']" repeat="2" />
<transform process="delete" xpath=".//cml:module[@cmlx:templateRef='root']" />
<transform process="addChild" id="root" xpath="." elementName="cml:scalar" dictRef="m:rootnumber" value="$string((preceding-sibling::cml:module[@cmlx:templateRef='caspt2.root'])[last()]//cml:scalar/text())" />
<transform process="delete" xpath=".//cml:scalar[@dictRef='m:rootnumber' and not(text())]" />