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
1<comment class="example.output" id="basisset">
2 <module cmlx:templateRef="basisset">
3 <module cmlx:templateRef="section">
4 <array dataType="xsd:string" delimiter="|" dictRef="m:basis" size="12">C|CC-PVTZ||||||||||</array>
5 <module cmlx:templateRef="valence">
6 <scalar dataType="xsd:double" dictRef="m:effectivecharge">6.000000</scalar>
7 <scalar dataType="xsd:double" dictRef="m:actualCharge">6.000000</scalar>
8 <list cmlx:templateRef="shells">
9 <array dataType="xsd:string" dictRef="m:shell" size="4">s p d f</array>
10 <array dataType="xsd:integer" dictRef="m:nprim" size="4">10 5 2 1</array>
11 <array dataType="xsd:integer" dictRef="m:nbasis" size="4">4 3 2 1</array>
12 </list>
13 </module>
14 </module>
15 <module cmlx:templateRef="section">
16 <array dataType="xsd:string" delimiter="|" dictRef="m:basis" size="11">O|CC-PVTZ|||||||||</array>
17 <module cmlx:templateRef="valence">
18 <scalar dataType="xsd:double" dictRef="m:effectivecharge">8.000000</scalar>
19 <scalar dataType="xsd:double" dictRef="m:actualCharge">8.000000</scalar>
20 <list cmlx:templateRef="shells">
21 <array dataType="xsd:string" dictRef="m:shell" size="4">s p d f</array>
22 <array dataType="xsd:integer" dictRef="m:nprim" size="4">10 5 2 1</array>
23 <array dataType="xsd:integer" dictRef="m:nbasis" size="4">4 3 2 1</array>
24 </list>
25 </module>
26 </module>
27 <module cmlx:templateRef="section">
28 <array dataType="xsd:string" delimiter="|" dictRef="m:basis" size="11">H|CC-PVTZ|||||||||</array>
29 <module cmlx:templateRef="valence">
30 <scalar dataType="xsd:double" dictRef="m:effectivecharge">1.000000</scalar>
31 <scalar dataType="xsd:double" dictRef="m:actualCharge">1.000000</scalar>
32 <list cmlx:templateRef="shells">
33 <array dataType="xsd:string" dictRef="m:shell" size="3">s p d</array>
34 <array dataType="xsd:integer" dictRef="m:nprim" size="3">5 2 1</array>
35 <array dataType="xsd:integer" dictRef="m:nbasis" size="3">3 2 1</array>
36 </list>
37 </module>
38 </module>
39 </module>
40 </comment>
Output text
1<comment class="example.output" id="basisset2">
2 <module cmlx:templateRef="basisset">
3 <module cmlx:templateRef="section">
4 <array dataType="xsd:string" delimiter="|" dictRef="m:basis" size="6">C|ANO-S|||3S2P|</array>
5 <module cmlx:templateRef="valence">
6 <scalar dataType="xsd:double" dictRef="m:effectivecharge">6.000000</scalar>
7 <scalar dataType="xsd:double" dictRef="m:actualCharge">6.000000</scalar>
8 <list cmlx:templateRef="shells">
9 <array dataType="xsd:string" dictRef="m:shell" size="2">s p</array>
10 <array dataType="xsd:integer" dictRef="m:nprim" size="2">10 6</array>
11 <array dataType="xsd:integer" dictRef="m:nbasis" size="2">3 2</array>
12 </list>
13 </module>
14 </module>
15 <module cmlx:templateRef="section">
16 <array dataType="xsd:string" delimiter="|" dictRef="m:basis" size="6">O|ANO-S|||3S2P|</array>
17 <module cmlx:templateRef="valence">
18 <scalar dataType="xsd:double" dictRef="m:effectivecharge">8.000000</scalar>
19 <scalar dataType="xsd:double" dictRef="m:actualCharge">8.000000</scalar>
20 <list cmlx:templateRef="shells">
21 <array dataType="xsd:string" dictRef="m:shell" size="2">s p</array>
22 <array dataType="xsd:integer" dictRef="m:nprim" size="2">10 6</array>
23 <array dataType="xsd:integer" dictRef="m:nbasis" size="2">3 2</array>
24 </list>
25 </module>
26 </module>
27 <module cmlx:templateRef="section">
28 <array dataType="xsd:string" delimiter="|" dictRef="m:basis" size="6">H|ANO-S|||2S|</array>
29 <module cmlx:templateRef="valence">
30 <scalar dataType="xsd:double" dictRef="m:effectivecharge">1.000000</scalar>
31 <scalar dataType="xsd:double" dictRef="m:actualCharge">1.000000</scalar>
32 <list cmlx:templateRef="shells">
33 <array dataType="xsd:string" dictRef="m:shell" size="1">s</array>
34 <array dataType="xsd:integer" dictRef="m:nprim" size="1">7</array>
35 <array dataType="xsd:integer" dictRef="m:nbasis" size="1">2</array>
36 </list>
37 </module>
38 </module>
39 </module>
40 </comment>
Template definition
1<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>
2 </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>
3 </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>
4 </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>
5 </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>
6 </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>
7 </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>
8 </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>
9 </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']" />
10 </template>
11 </templateList>
12 </template>
13 </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']" />
14 </template>
15 </templateList>
16<transform process="pullup" xpath=".//cml:scalar" />
17<transform process="delete" xpath=".//cml:list[count(*) = 0]" />
18<transform process="delete" xpath=".//cml:list[count(*) = 0]" />
19<transform process="delete" xpath=".//cml:module[count(*) = 0]" />