basisset¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
| Attribute | Value |
|---|---|
| source | MOLCAS log |
| id | basisset |
| name | Basis set section |
| pattern | \s*Basis\sset\slabel.* |
| endPattern | \s*\*{10,}.* |
| endPattern2 | ~ |
| endPattern3 | \-\-.* |
| endPattern4 | \+\+\s*Molecular\sstructure\sinfo.* |
| endOffset | 0 |
| repeat | * |
| xml:base | modules/basisset.xml |
Input
Basis set label:C.CC-PVTZ..........
Valence basis set:
==================
Associated Effective Charge 6.000000 au
Associated Actual Charge 6.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 10 4 X
p 5 3 X
d 2 2 X
f 1 1 X
Basis set label:O.CC-PVTZ.........
Valence basis set:
==================
Associated Effective Charge 8.000000 au
Associated Actual Charge 8.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 10 4 X
p 5 3 X
d 2 2 X
f 1 1 X
Basis set label:H.CC-PVTZ.........
Valence basis set:
==================
Associated Effective Charge 1.000000 au
Associated Actual Charge 1.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 5 3 X
p 2 2 X
d 1 1 X
++ Molecular structure info:
Input
Basis set label:C.ANO-S...3S2P.
Valence basis set:
------------------
Associated Effective Charge 6.000000 au
Associated Actual Charge 6.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 10 3 X
p 6 2 X
Basis set label:O.ANO-S...3S2P.
Valence basis set:
------------------
Associated Effective Charge 8.000000 au
Associated Actual Charge 8.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 10 3 X
p 6 2 X
Basis set label:H.ANO-S...2S.
Valence basis set:
------------------
Associated Effective Charge 1.000000 au
Associated Actual Charge 1.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 7 2 X
--
++ Molecular structure info:
Output text
<comment class="example.output" id="basisset">
<module cmlx:templateRef="basisset">
<module cmlx:templateRef="section">
<array dataType="xsd:string" delimiter="|" dictRef="m:basis" size="12">C|CC-PVTZ||||||||||</array>
<module cmlx:templateRef="valence">
<scalar dataType="xsd:double" dictRef="m:effectivecharge">6.000000</scalar>
<scalar dataType="xsd:double" dictRef="m:actualCharge">6.000000</scalar>
<list cmlx:templateRef="shells">
<array dataType="xsd:string" dictRef="m:shell" size="4">s p d f</array>
<array dataType="xsd:integer" dictRef="m:nprim" size="4">10 5 2 1</array>
<array dataType="xsd:integer" dictRef="m:nbasis" size="4">4 3 2 1</array>
</list>
</module>
</module>
<module cmlx:templateRef="section">
<array dataType="xsd:string" delimiter="|" dictRef="m:basis" size="11">O|CC-PVTZ|||||||||</array>
<module cmlx:templateRef="valence">
<scalar dataType="xsd:double" dictRef="m:effectivecharge">8.000000</scalar>
<scalar dataType="xsd:double" dictRef="m:actualCharge">8.000000</scalar>
<list cmlx:templateRef="shells">
<array dataType="xsd:string" dictRef="m:shell" size="4">s p d f</array>
<array dataType="xsd:integer" dictRef="m:nprim" size="4">10 5 2 1</array>
<array dataType="xsd:integer" dictRef="m:nbasis" size="4">4 3 2 1</array>
</list>
</module>
</module>
<module cmlx:templateRef="section">
<array dataType="xsd:string" delimiter="|" dictRef="m:basis" size="11">H|CC-PVTZ|||||||||</array>
<module cmlx:templateRef="valence">
<scalar dataType="xsd:double" dictRef="m:effectivecharge">1.000000</scalar>
<scalar dataType="xsd:double" dictRef="m:actualCharge">1.000000</scalar>
<list cmlx:templateRef="shells">
<array dataType="xsd:string" dictRef="m:shell" size="3">s p d</array>
<array dataType="xsd:integer" dictRef="m:nprim" size="3">5 2 1</array>
<array dataType="xsd:integer" dictRef="m:nbasis" size="3">3 2 1</array>
</list>
</module>
</module>
</module>
</comment>
Output text
<comment class="example.output" id="basisset2">
<module cmlx:templateRef="basisset">
<module cmlx:templateRef="section">
<array dataType="xsd:string" delimiter="|" dictRef="m:basis" size="6">C|ANO-S|||3S2P|</array>
<module cmlx:templateRef="valence">
<scalar dataType="xsd:double" dictRef="m:effectivecharge">6.000000</scalar>
<scalar dataType="xsd:double" dictRef="m:actualCharge">6.000000</scalar>
<list cmlx:templateRef="shells">
<array dataType="xsd:string" dictRef="m:shell" size="2">s p</array>
<array dataType="xsd:integer" dictRef="m:nprim" size="2">10 6</array>
<array dataType="xsd:integer" dictRef="m:nbasis" size="2">3 2</array>
</list>
</module>
</module>
<module cmlx:templateRef="section">
<array dataType="xsd:string" delimiter="|" dictRef="m:basis" size="6">O|ANO-S|||3S2P|</array>
<module cmlx:templateRef="valence">
<scalar dataType="xsd:double" dictRef="m:effectivecharge">8.000000</scalar>
<scalar dataType="xsd:double" dictRef="m:actualCharge">8.000000</scalar>
<list cmlx:templateRef="shells">
<array dataType="xsd:string" dictRef="m:shell" size="2">s p</array>
<array dataType="xsd:integer" dictRef="m:nprim" size="2">10 6</array>
<array dataType="xsd:integer" dictRef="m:nbasis" size="2">3 2</array>
</list>
</module>
</module>
<module cmlx:templateRef="section">
<array dataType="xsd:string" delimiter="|" dictRef="m:basis" size="6">H|ANO-S|||2S|</array>
<module cmlx:templateRef="valence">
<scalar dataType="xsd:double" dictRef="m:effectivecharge">1.000000</scalar>
<scalar dataType="xsd:double" dictRef="m:actualCharge">1.000000</scalar>
<list cmlx:templateRef="shells">
<array dataType="xsd:string" dictRef="m:shell" size="1">s</array>
<array dataType="xsd:integer" dictRef="m:nprim" size="1">7</array>
<array dataType="xsd:integer" dictRef="m:nbasis" size="1">2</array>
</list>
</module>
</module>
</module>
</comment>
Template definition
<templateList> <template id="section" pattern=".*Basis\sset\slabel.*" endPattern=".*Basis\sset\slabel.*" endPattern2="~" endOffset="0" repeat="*"> <templateList> <template id="param12" pattern="\s*Basis\sset\slabel:(.*\.){11}.*" endPattern=".*"> <record>\s*Basis\sset\slabel:{X,m:basis}\.{X,m:basis2}\.{X,m:basis3}\.{X,m:basis4}\.{X,m:basis5}\.{X,m:basis6}\.{X,m:basis7}\.{X,m:basis8}\.{X,m:basis9}\.{X,m:basis10}\.{X,m:basis11}\.{X,m:basis12}.*</record>
</template> <template id="param11" pattern="\s*Basis\sset\slabel:(.*\.){10}.*" endPattern=".*"> <record>\s*Basis\sset\slabel:{X,m:basis}\.{X,m:basis2}\.{X,m:basis3}\.{X,m:basis4}\.{X,m:basis5}\.{X,m:basis6}\.{X,m:basis7}\.{X,m:basis8}\.{X,m:basis9}\.{X,m:basis10}\.{X,m:basis11}.*</record>
</template> <template id="param10" pattern="\s*Basis\sset\slabel:(.*\.){9}.*" endPattern=".*"> <record>\s*Basis\sset\slabel:{X,m:basis}\.{X,m:basis2}\.{X,m:basis3}\.{X,m:basis4}\.{X,m:basis5}\.{X,m:basis6}\.{X,m:basis7}\.{X,m:basis8}\.{X,m:basis9}\.{X,m:basis10}.*</record>
</template> <template id="param9" pattern="\s*Basis\sset\slabel:(.*\.){8}.*" endPattern=".*"> <record>\s*Basis\sset\slabel:{X,m:basis}\.{X,m:basis2}\.{X,m:basis3}\.{X,m:basis4}\.{X,m:basis5}\.{X,m:basis6}\.{X,m:basis7}\.{X,m:basis8}\.{X,m:basis9}.*</record>
</template> <template id="param8" pattern="\s*Basis\sset\slabel:(.*\.){7}.*" endPattern=".*"> <record>\s*Basis\sset\slabel:{X,m:basis}\.{X,m:basis2}\.{X,m:basis3}\.{X,m:basis4}\.{X,m:basis5}\.{X,m:basis6}\.{X,m:basis7}\.{X,m:basis8}.*</record>
</template> <template id="param7" pattern="\s*Basis\sset\slabel:(.*\.){6}.*" endPattern=".*"> <record>\s*Basis\sset\slabel:{X,m:basis}\.{X,m:basis2}\.{X,m:basis3}\.{X,m:basis4}\.{X,m:basis5}\.{X,m:basis6}\.{X,m:basis7}.*</record>
</template> <template id="param6" pattern="\s*Basis\sset\slabel:(.*\.){5}.*" endPattern=".*"> <record>\s*Basis\sset\slabel:{X,m:basis}\.{X,m:basis2}\.{X,m:basis3}\.{X,m:basis4}\.{X,m:basis5}\.{X,m:basis6}.*</record>
</template> <template id="param5" pattern="\s*Basis\sset\slabel:(.*\.){4}.*" endPattern=".*"> <record>\s*Basis\sset\slabel:{X,m:basis}\.{X,m:basis2}\.{X,m:basis3}\.{X,m:basis4}\.{X,m:basis5}.*</record>
</template> <template id="valence" pattern="\s*Valence\sbasis\sset:" pattern2="\s*Electronic\svalence\sbasis\sset:" endPattern="\s*Effective\sCore\sPotential.*" endPattern2="~"> <record repeat="2" /> <record>\s*Associated\sEffective\sCharge{F,m:effectivecharge}.*</record> <record>\s*Associated\sActual\sCharge{F,m:actualCharge}.*</record> <templateList> <template id="shells" pattern="\s*Shell\s+nPrim.*" endPattern="~"> <record /> <record id="shells" repeat="*" makeArray="true">{A,m:shell}{I,m:nprim}{I,m:nbasis}.*</record> <transform process="pullup" xpath=".//cml:list[@cmlx:templateRef='shells']" />
</template>
</templateList>
</template>
</templateList> <transform process="createArray" delimiter="|" xpath="." from=".//cml:scalar[starts-with(@dictRef,'m:basis')]" /> <transform process="pullup" xpath=".//cml:array[@dictRef='m:basis']" repeat="2" /> <transform process="pullup" xpath=".//cml:array[@dictRef='m:basis']" />
</template>
</templateList>
<transform process="pullup" xpath=".//cml:scalar" />
<transform process="delete" xpath=".//cml:list[count(*) = 0]" />
<transform process="delete" xpath=".//cml:list[count(*) = 0]" />
<transform process="delete" xpath=".//cml:module[count(*) = 0]" />