mol.props¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
| Attribute | Value |
|---|---|
| source | MOLCAS log |
| id | mol.props |
| name | Molecular properties |
| pattern | \s*(?:\+\+)?\s*Molecular\s[Pp]roperties:.* |
| pattern2 | \s*Charge.* |
| pattern3 | \s*Dipole\sMoment.* |
| endPattern | \s*\-\-\s* |
| endPattern2 | ~ |
| repeat | * |
| xml:base | modules/properties/mol.props.xml |
Input
++ Molecular properties:
---------------------
Charge (e):
= -0.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= 0.0000 Y= 0.0000 Z= 0.0000 Total= 0.0000
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
XX= -92.8211 XY= 0.0000 XZ= 0.0000 YY= -101.7054
YZ= 0.0000 ZZ= -128.7810
In traceless form (Debye*Ang)
XX= 22.4221 XY= 0.0000 XZ= 0.0000 YY= 9.0956
YZ= 0.0000 ZZ= -31.5177
--
Output text
<comment class="example.output" id="mol.props">
<module cmlx:templateRef="mol.props">
<scalar dataType="xsd:double" dictRef="cc:charge">-0.0000</scalar>
<list cmlx:templateRef="dipole">
<array dataType="xsd:double" dictRef="m:dipole" size="3">0.0000 0.0000 0.0000</array>
<scalar dataType="xsd:double" dictRef="m:total">0.0000</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">-92.8211 0.0000 0.0000 -101.7054 0.0000 -128.7810</array>
<array dataType="xsd:double" dictRef="m:operatororig" size="3">0.0000 0.0000 0.0000</array>
<array dataType="xsd:double" dictRef="m:quadtracevalue" size="6">22.4221 0.0000 0.0000 9.0956 0.0000 -31.5177</array>
</list>
</module>
</comment>
Template definition
<templateList> <template id="charge" name="Charge" pattern="\s*Charge.*" endPattern=".*[0-9]\s*" endOffset="1"> <record /> <record>\s*={F,cc:charge}</record>
</template> <template id="dipole" name="Dipole/Quadripole moment" pattern="\s*Dipole\sMoment.*" endPattern="\s*" endPattern2="~"> <record /> <record>\s*Origin\sof\sthe\soperator\s\(Ang\)=\s*{3F,m:operatororig}</record> <record id="dipole">\s*X={E,m:dipole}Y={E,m:dipole}Z={E,m:dipole}Total={E,m:total}</record> <record /> <record>\s*Origin\sof\sthe\soperator\s\(Ang\)=\s*{3F,m:operatororig}</record> <record id="quadrupole">\s*XX={E,m:quadvalue}XY={E,m:quadvalue}XZ={E,m:quadvalue}YY={E,m:quadvalue}</record> <record id="quadrupole">\s*YZ={E,m:quadvalue}ZZ={E,m:quadvalue}</record> <record /> <record id="quadrupole">\s*XX={E,m:quadtracevalue}XY={E,m:quadtracevalue}XZ={E,m:quadtracevalue}YY={E,m:quadtracevalue}</record> <record id="quadrupole">\s*YZ={E,m:quadtracevalue}ZZ={E,m:quadtracevalue}</record>
</template> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='m:dipole']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='m:quadvalue']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='m:quadtracevalue']" /> <transform process="move" xpath="(.//cml:array[@dictRef='m:operatororig'])[1]" to=".//cml:list[@cmlx:templateRef='dipole']" /> <transform process="move" xpath="(.//cml:array[@dictRef='m:operatororig'])[2]" to="(.//cml:list[@cmlx:templateRef='quadrupole'])[1]" /> <transform process="move" xpath=".//cml:array[@dictRef='m:quadtracevalue']" to="(.//cml:list[@cmlx:templateRef='quadrupole'])[1]" /> <transform process="pullup" xpath=".//cml:list[@cmlx:templateRef='dipole' or @cmlx:templateRef='quadrupole']/cml:list/*" /> <transform process="pullup" xpath=".//cml:scalar[@dictRef='cc:charge']" repeat="2" /> <transform process="pullup" xpath=".//cml:list[@cmlx:templateRef='dipole']" repeat="1" /> <transform process="pullup" xpath=".//cml:list[@cmlx:templateRef='quadrupole']" repeat="1" /> <transform process="delete" xpath=".//cml:list[count(*) = 0]" /> <transform process="delete" xpath=".//cml:list[count(*) = 0]" /> <transform process="delete" xpath=".//cml:module[count(*) = 0]" />
</templateList>