sfo.population

Implementation level

Type	Status
CML extraction template
HTML5 representation

Template attributes

Attribute	Value
source	ADF log
id	sfo.population
name	SFO populations, MO analysis
pattern	\sS\sF\sO\s+P\sO\sP\sU\sL\sA\sT\sI\sO\sN\sS.M\sO\s+A\sN\sA\sL\sY\sS\sI\sS\s*
endPattern	\s={10,}+.$[\s\S]+$\s={10,}+.
endPattern2	~
offset	-1
endOffset	0
repeat	*
xml:base	results/sfopopulation/sfo.population.xml

Comment

 =======================================================
 S F O   P O P U L A T I O N S ,   M O   A N A L Y S I S
 =======================================================
...

 List of all MOs, ordered by energy, with the most significant SFO gross populations
 ===================================================================================

 Each percentage contribution in the table below corresponds to the indicated SFO.
 In general, a SFO may be a linear combination of several Fragment Orbitals on the same,
 or on symmetry-related Fragments. Only the first 'member' of such a combination is
 specified here. A full definition of all SFOs is given in an earlier part of the output.
 The numbering of the SFOs in this table does NOT include the Core Orbitals, and starts
 from one for each symmetry representation, as in the SFO definition list earlier.

       E(eV)  Occ       MO           %     SFO (first member)   E(eV)  Occ   Fragment
 -------------------------------------------------------------------------------------

     -14.381  2.00    11 A1.g      38.37%     1 S             -24.134  2.00    13 O
                                   28.43%     1 S             -24.134  2.00    21 O
                                   14.01%     1 S             -24.134  2.00    25 O
...

Template definition

xml

<templateList>  <xi:include href="sfopopulation/molecular.orbitals.xml" />
    </templateList>

molecular.orbitals

Implementation level

Type	Status
CML extraction template
HTML5 representation

Template attributes

Attribute	Value
source	ADF log
id	molecular.orbitals
name	List of all MOs, ordered by energy
pattern	\sList\sof\sall\sMOs,\sordered\sby\senergy.
endPattern	\s$\s$\s*
endPattern2	~
endOffset	0
xml:base	sfopopulation/molecular.orbitals.xml

Input

 List of all MOs, ordered by energy, with the most significant SFO gross populations
 ===================================================================================

 Each percentage contribution in the table below corresponds to the indicated SFO.
 In general, a SFO may be a linear combination of several Fragment Orbitals on the same,
 or on symmetry-related Fragments. Only the first 'member' of such a combination is
 specified here. A full definition of all SFOs is given in an earlier part of the output.
 The numbering of the SFOs in this table does NOT include the Core Orbitals, and starts
 from one for each symmetry representation, as in the SFO definition list earlier.

       E(eV)  Occ       MO           %     SFO (first member)   E(eV)  Occ   Fragment
 -------------------------------------------------------------------------------------

     -14.381  2.00    11 A1.g      38.37%     1 S             -24.134  2.00    13 O
                                   28.43%     1 S             -24.134  2.00    21 O
                                   14.01%     1 S             -24.134  2.00    25 O
                                    6.86%     1 S             -24.134  2.00    11 O
                                    3.39%     1 S             -24.134  2.00    33 O
                                    3.36%     2 S              -5.836  2.00     1 W
                                   -1.08%     3 S               1.298  0.00     1 W
                                    1.06%     1 P:x            -9.197  1.33    13 O
     -14.212  2.00    11 A2.u      52.14%     1 S             -24.134  2.00    13 O
                                   26.30%     1 S             -24.134  2.00    21 O
                                    7.86%     1 S             -24.134  2.00    11 O
                                    3.90%     1 S             -24.134  2.00    33 O
                                    1.86%     2 S              -5.836  2.00     1 W
                                    1.19%     1 P:x            -9.197  1.33    13 O
                                    1.12%     1 S             -24.134  2.00    37 O
                                    1.05%     1 D:z2           -4.634  0.80     1 W
                                    1.04%     2 S              -5.836  2.00     9 W
     -13.745  2.00    15 E1.u:1    36.80%     1 S             -24.134  2.00    31 O
                                   33.87%     1 S             -24.134  2.00    13 O
                                   19.25%     1 S             -24.134  2.00    27 O
                                    3.24%     1 S             -24.134  2.00    33 O
                                    1.98%     2 S              -5.836  2.00     1 W
                                    1.46%     1 D:z2           -4.634  0.80     1 W
     -13.745  2.00    15 E1.u:2    36.80%     1 S             -24.134  2.00    25 O
                                   33.87%     1 S             -24.134  2.00    13 O
                                   19.25%     1 S             -24.134  2.00    21 O
                                    3.24%     1 S             -24.134  2.00    39 O
                                    1.98%     2 S              -5.836  2.00     5 W
                                    1.46%     1 D:z2           -4.634  0.80     5 W

Input

 List of all MOs, ordered by energy, with the most significant SFO gross populations
 ===================================================================================

 Each percentage contribution in the table below corresponds to the indicated SFO.
 In general, a SFO may be a linear combination of several Fragment Orbitals on the same,
 or on symmetry-related Fragments. Only the first 'member' of such a combination is
 specified here. A full definition of all SFOs is given in an earlier part of the output.
 The numbering of the SFOs in this table does NOT include the Core Orbitals, and starts
 from one for each symmetry representation, as in the SFO definition list earlier.


                                       *** SPIN 1 ***


       E(eV)  Occ       MO           %     SFO (first member)   E(eV)  Occ   Fragment
 -------------------------------------------------------------------------------------

      -8.225  1.00    20 A1        32.51%     1 S             -24.134  2.00    17 O
                                   17.93%     1 S             -24.134  2.00    23 O
                                   13.22%     1 S             -24.134  2.00    13 O
                                   10.33%     1 S             -24.134  2.00    25 O
                                    6.46%     1 S             -24.134  2.00    12 O
                                    4.22%     1 S             -24.134  2.00    21 O
                                    3.39%     1 S             -24.134  2.00    35 O
                                    2.62%     2 S              -5.836  2.00     3 W
                                    1.59%     1 S             -24.134  2.00    11 O
                                    1.24%     1 S             -24.134  2.00    33 O
      -8.067  1.00    21 A1        48.78%     1 S             -24.134  2.00    13 O
                                   15.26%     1 S             -24.134  2.00    17 O
                                    8.55%     1 S             -24.134  2.00    21 O
                                    5.21%     1 S             -24.134  2.00    23 O
                                    4.55%     1 S             -24.134  2.00    11 O
                                    3.93%     1 S             -24.134  2.00    33 O
                                    2.55%     1 S             -24.134  2.00    12 O
                                    1.36%     1 S             -24.134  2.00    35 O
                                    1.20%     1 D:z2           -4.634  0.80     1 W
            

                                       *** SPIN 2 ***


       E(eV)  Occ       MO           %     SFO (first member)   E(eV)  Occ   Fragment
 -------------------------------------------------------------------------------------

      -8.215  1.00    20 A1        34.44%     1 S             -24.134  2.00    17 O
                                   16.27%     1 S             -24.134  2.00    23 O
                                   13.49%     1 S             -24.134  2.00    13 O
                                   10.22%     1 S             -24.134  2.00    25 O
                                    6.54%     1 S             -24.134  2.00    12 O
                                    3.66%     1 S             -24.134  2.00    21 O
                                    3.54%     1 S             -24.134  2.00    35 O
                                    2.46%     2 S              -5.836  2.00     3 W
                                    1.58%     1 S             -24.134  2.00    11 O
                                    1.25%     1 S             -24.134  2.00    33 O
      -8.060  1.00    21 A1        50.37%     1 S             -24.134  2.00    13 O
                                   15.77%     1 S             -24.134  2.00    17 O
                                    7.28%     1 S             -24.134  2.00    21 O
                                    4.53%     1 S             -24.134  2.00    11 O
                                    4.43%     1 S             -24.134  2.00    23 O
                                    4.02%     1 S             -24.134  2.00    33 O
                                    2.49%     1 S             -24.134  2.00    12 O
                                    1.37%     1 S             -24.134  2.00    35 O
                                    1.34%     1 D:z2           -4.634  0.80     1 W

Output text

xml

<comment class="example.output" id="molecular.orbitals">
        <module cmlx:lineCount="1683" cmlx:templateRef="molecular.orbitals">    
          <list cmlx:templateRef="mo">
           <scalar dataType="xsd:double" dictRef="cc:mo.energy" units="nonsi:electronvolt">-14.381</scalar>
           <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.0</scalar>
           <scalar dataType="xsd:integer" dictRef="cc:mo.number">11</scalar>
           <scalar dataType="xsd:string" dictRef="cc:mo.label">A1.g</scalar>
           <array dataType="xsd:double" size="8" dictRef="cc:percent">38.37 28.43 14.01 6.86 3.39 3.36 -1.08 1.06</array>
           <array dataType="xsd:integer" size="8" dictRef="cc:sfo1">1 1 1 1 1 2 3 1</array>
           <array dataType="xsd:string" size="8" dictRef="cc:sfo2">S S S S S S S P:x</array>
           <array dataType="xsd:double" size="8" dictRef="cc:energy" units="nonsi:electronvolt">-24.134 -24.134 -24.134 -24.134 -24.134 -5.836 1.298 -9.197</array>
           <array dataType="xsd:double" size="8" dictRef="cc:occupation">2.0 2.0 2.0 2.0 2.0 2.0 0.0 1.33</array>
           <array dataType="xsd:integer" size="8" dictRef="cc:fragment1">13 21 25 11 33 1 1 13</array>
           <array dataType="xsd:string" size="8" dictRef="cc:fragment2">O O O O O W W O</array>
          </list>
          <list cmlx:templateRef="mo">
           <scalar dataType="xsd:double" dictRef="cc:mo.energy" units="nonsi:electronvolt">-14.212</scalar>
           <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.0</scalar>
           <scalar dataType="xsd:integer" dictRef="cc:mo.number">11</scalar>
           <scalar dataType="xsd:string" dictRef="cc:mo.label">A2.u</scalar>
           <array dataType="xsd:double" size="9" dictRef="cc:percent">52.14 26.3 7.86 3.9 1.86 1.19 1.12 1.05 1.04</array>
           <array dataType="xsd:integer" size="9" dictRef="cc:sfo1">1 1 1 1 2 1 1 1 2</array>
           <array dataType="xsd:string" size="9" dictRef="cc:sfo2">S S S S S P:x S D:z2 S</array>
           <array dataType="xsd:double" size="9" dictRef="cc:energy" units="nonsi:electronvolt">-24.134 -24.134 -24.134 -24.134 -5.836 -9.197 -24.134 -4.634 -5.836</array>
           <array dataType="xsd:double" size="9" dictRef="cc:occupation">2.0 2.0 2.0 2.0 2.0 1.33 2.0 0.8 2.0</array>
           <array dataType="xsd:integer" size="9" dictRef="cc:fragment1">13 21 11 33 1 13 37 1 9</array>
           <array dataType="xsd:string" size="9" dictRef="cc:fragment2">O O O O W O O W W</array>
          </list>
          <list cmlx:templateRef="mo">
           <scalar dataType="xsd:double" dictRef="cc:mo.energy" units="nonsi:electronvolt">-13.745</scalar>
           <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.0</scalar>
           <scalar dataType="xsd:integer" dictRef="cc:mo.number">15</scalar>
           <scalar dataType="xsd:string" dictRef="cc:mo.label">E1.u:1</scalar>
           <array dataType="xsd:double" size="6" dictRef="cc:percent">36.8 33.87 19.25 3.24 1.98 1.46</array>
           <array dataType="xsd:integer" size="6" dictRef="cc:sfo1">1 1 1 1 2 1</array>
           <array dataType="xsd:string" size="6" dictRef="cc:sfo2">S S S S S D:z2</array>
           <array dataType="xsd:double" size="6" dictRef="cc:energy" units="nonsi:electronvolt">-24.134 -24.134 -24.134 -24.134 -5.836 -4.634</array>
           <array dataType="xsd:double" size="6" dictRef="cc:occupation">2.0 2.0 2.0 2.0 2.0 0.8</array>
           <array dataType="xsd:integer" size="6" dictRef="cc:fragment1">31 13 27 33 1 1</array>
           <array dataType="xsd:string" size="6" dictRef="cc:fragment2">O O O O W W</array>
          </list>
          <list cmlx:templateRef="mo">
           <scalar dataType="xsd:double" dictRef="cc:mo.energy" units="nonsi:electronvolt">-13.745</scalar>
           <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.0</scalar>
           <scalar dataType="xsd:integer" dictRef="cc:mo.number">15</scalar>
           <scalar dataType="xsd:string" dictRef="cc:mo.label">E1.u:2</scalar>
           <array dataType="xsd:double" size="6" dictRef="cc:percent">36.8 33.87 19.25 3.24 1.98 1.46</array>
           <array dataType="xsd:integer" size="6" dictRef="cc:sfo1">1 1 1 1 2 1</array>
           <array dataType="xsd:string" size="6" dictRef="cc:sfo2">S S S S S D:z2</array>
           <array dataType="xsd:double" size="6" dictRef="cc:energy" units="nonsi:electronvolt">-24.134 -24.134 -24.134 -24.134 -5.836 -4.634</array>
           <array dataType="xsd:double" size="6" dictRef="cc:occupation">2.0 2.0 2.0 2.0 2.0 0.8</array>
           <array dataType="xsd:integer" size="6" dictRef="cc:fragment1">25 13 21 39 5 5</array>
           <array dataType="xsd:string" size="6" dictRef="cc:fragment2">O O O O W W</array>
          </list>
        </module>
    </comment>

Output text

xml

<comment class="example.output" id="molecular.orbitals2">
      <module cmlx:lineCount="4714" cmlx:templateRef="molecular.orbitals">
          <list cmlx:templateRef="mo" spin="1">
           <scalar dataType="xsd:double" dictRef="cc:mo.energy" units="nonsi:electronvolt">-8.225</scalar>
           <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.0</scalar>
           <scalar dataType="xsd:integer" dictRef="cc:mo.number">20</scalar>
           <scalar dataType="xsd:string" dictRef="cc:mo.label">A1</scalar>
           <array dataType="xsd:double" size="10" dictRef="cc:percent">32.51 17.93 13.22 10.33 6.46 4.22 3.39 2.62 1.59 1.24</array>
           <array dataType="xsd:integer" size="10" dictRef="cc:sfo1">1 1 1 1 1 1 1 2 1 1</array>
           <array dataType="xsd:string" size="10" dictRef="cc:sfo2">S S S S S S S S S S</array>
           <array dataType="xsd:double" size="10" dictRef="cc:energy" units="nonsi:electronvolt">-24.134 -24.134 -24.134 -24.134 -24.134 -24.134 -24.134 -5.836 -24.134 -24.134</array>
           <array dataType="xsd:double" size="10" dictRef="cc:occupation">2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0</array>
           <array dataType="xsd:integer" size="10" dictRef="cc:fragment1">17 23 13 25 12 21 35 3 11 33</array>
           <array dataType="xsd:string" size="10" dictRef="cc:fragment2">O O O O O O O W O O</array>
          </list>
          <list cmlx:templateRef="mo" spin="1">
           <scalar dataType="xsd:double" dictRef="cc:mo.energy" units="nonsi:electronvolt">-8.067</scalar>
           <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.0</scalar>
           <scalar dataType="xsd:integer" dictRef="cc:mo.number">21</scalar>
           <scalar dataType="xsd:string" dictRef="cc:mo.label">A1</scalar>
           <array dataType="xsd:double" size="9" dictRef="cc:percent">48.78 15.26 8.55 5.21 4.55 3.93 2.55 1.36 1.2</array>
           <array dataType="xsd:integer" size="9" dictRef="cc:sfo1">1 1 1 1 1 1 1 1 1</array>
           <array dataType="xsd:string" size="9" dictRef="cc:sfo2">S S S S S S S S D:z2</array>
           <array dataType="xsd:double" size="9" dictRef="cc:energy" units="nonsi:electronvolt">-24.134 -24.134 -24.134 -24.134 -24.134 -24.134 -24.134 -24.134 -4.634</array>
           <array dataType="xsd:double" size="9" dictRef="cc:occupation">2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.8</array>
           <array dataType="xsd:integer" size="9" dictRef="cc:fragment1">13 17 21 23 11 33 12 35 1</array>
           <array dataType="xsd:string" size="9" dictRef="cc:fragment2">O O O O O O O O W</array>
          </list>
          <list cmlx:templateRef="mo" spin="2">
           <scalar dataType="xsd:double" dictRef="cc:mo.energy" units="nonsi:electronvolt">-8.215</scalar>
           <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.0</scalar>
           <scalar dataType="xsd:integer" dictRef="cc:mo.number">20</scalar>
           <scalar dataType="xsd:string" dictRef="cc:mo.label">A1</scalar>
           <array dataType="xsd:double" size="10" dictRef="cc:percent">34.44 16.27 13.49 10.22 6.54 3.66 3.54 2.46 1.58 1.25</array>
           <array dataType="xsd:integer" size="10" dictRef="cc:sfo1">1 1 1 1 1 1 1 2 1 1</array>
           <array dataType="xsd:string" size="10" dictRef="cc:sfo2">S S S S S S S S S S</array>
           <array dataType="xsd:double" size="10" dictRef="cc:energy" units="nonsi:electronvolt">-24.134 -24.134 -24.134 -24.134 -24.134 -24.134 -24.134 -5.836 -24.134 -24.134</array>
           <array dataType="xsd:double" size="10" dictRef="cc:occupation">2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0</array>
           <array dataType="xsd:integer" size="10" dictRef="cc:fragment1">17 23 13 25 12 21 35 3 11 33</array>
           <array dataType="xsd:string" size="10" dictRef="cc:fragment2">O O O O O O O W O O</array>
          </list>
          <list cmlx:templateRef="mo" spin="2">
           <scalar dataType="xsd:double" dictRef="cc:mo.energy" units="nonsi:electronvolt">-8.06</scalar>
           <scalar dataType="xsd:double" dictRef="cc:mo.occupation">1.0</scalar>
           <scalar dataType="xsd:integer" dictRef="cc:mo.number">21</scalar>
           <scalar dataType="xsd:string" dictRef="cc:mo.label">A1</scalar>
           <array dataType="xsd:double" size="9" dictRef="cc:percent">50.37 15.77 7.28 4.53 4.43 4.02 2.49 1.37 1.34</array>
           <array dataType="xsd:integer" size="9" dictRef="cc:sfo1">1 1 1 1 1 1 1 1 1</array>
           <array dataType="xsd:string" size="9" dictRef="cc:sfo2">S S S S S S S S D:z2</array>
           <array dataType="xsd:double" size="9" dictRef="cc:energy" units="nonsi:electronvolt">-24.134 -24.134 -24.134 -24.134 -24.134 -24.134 -24.134 -24.134 -4.634</array>
           <array dataType="xsd:double" size="9" dictRef="cc:occupation">2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.8</array>
           <array dataType="xsd:integer" size="9" dictRef="cc:fragment1">13 17 21 11 23 33 12 35 1</array>
           <array dataType="xsd:string" size="9" dictRef="cc:fragment2">O O O O O O O O W</array>
          </list>
        </module>
    </comment>

Template definition

xml

<templateList>  <template id="restricted" pattern="\s+E\(eV\)\s+Occ.*" endPattern="~" endOffset="1" repeat="*">    <record repeat="3" />    <templateList>      <template pattern="(\s*\S+\s*)&#123;11&#125;+" endPattern=".*$(\s*\S+\s*)&#123;11&#125;+" endPattern2="~" repeat="*" endOffset="1">        <record id="mo">\s*&#123;F,cc:mo.energy&#125;&#123;F,cc:mo.occupation&#125;&#123;I,cc:mo.number&#125;&#123;A,cc:mo.label&#125;&#123;F,cc:percent&#125;%&#123;I,cc:sfo1&#125;&#123;A,cc:sfo2&#125;&#123;F,cc:energy&#125;&#123;F,cc:occupation&#125;&#123;I,cc:fragment1&#125;&#123;A,cc:fragment2&#125;\s*</record>        <record id="mo" repeat="*">\s*&#123;F,cc:percent&#125;%&#123;I,cc:sfo1&#125;&#123;A,cc:sfo2&#125;&#123;F,cc:energy&#125;&#123;F,cc:occupation&#125;&#123;I,cc:fragment1&#125;&#123;A,cc:fragment2&#125;\s*</record>        <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:percent']" />        <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:sfo1']" />        <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:sfo2']" />        <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:energy']" />        <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:occupation']" />        <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:fragment1']" />        <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:fragment2']" />                                        
                </template>                       
            </templateList>       
        </template>  <template id="unrestricted" pattern="\s*\*\*\*\s*SPIN.*" endPattern="(\s*\S+\s*)&#123;7,&#125;+\s*$\s*" endPattern2="~" endOffset="1" repeat="*">    <record id="spin">\s*\*\*\*\s*SPIN&#123;I,cc:spin&#125;.*</record>    <record repeat="5" />    <templateList>      <template pattern="(\s*\S+\s*)&#123;11&#125;+" endPattern=".*$(\s*\S+\s*)&#123;11&#125;+\s*" endPattern2="~" endOffset="1" repeat="*">        <record id="mo">\s*&#123;F,cc:mo.energy&#125;&#123;F,cc:mo.occupation&#125;&#123;I,cc:mo.number&#125;&#123;A,cc:mo.label&#125;&#123;F,cc:percent&#125;%&#123;I,cc:sfo1&#125;&#123;A,cc:sfo2&#125;&#123;F,cc:energy&#125;&#123;F,cc:occupation&#125;&#123;I,cc:fragment1&#125;&#123;A,cc:fragment2&#125;\s*</record>        <record id="mo" repeat="*">\s*&#123;F,cc:percent&#125;%&#123;I,cc:sfo1&#125;&#123;A,cc:sfo2&#125;&#123;F,cc:energy&#125;&#123;F,cc:occupation&#125;&#123;I,cc:fragment1&#125;&#123;A,cc:fragment2&#125;\s*</record>        <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:percent']" />        <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:sfo1']" />        <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:sfo2']" />        <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:energy']" />        <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:occupation']" />        <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:fragment1']" />        <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:fragment2']" />                                        
                </template>                       
            </templateList>    <transform process="pullup" repeat="1" xpath=".//cml:scalar[@dictRef='cc:spin']" />    <transform process="addAttribute" xpath=".//cml:list[@cmlx:templateRef='mo']" name="spin" value="$string(../../cml:scalar[@dictRef='cc:spin'])" />    <transform process="delete" xpath=".//cml:scalar[@dictRef='cc:spin']" />
        </template>
    </templateList>
<transform process="addUnits" xpath=".//cml:scalar[@dictRef='cc:mo.energy']" value="nonsi:electronvolt" />
<transform process="addUnits" xpath=".//cml:array[@dictRef='cc:energy']" value="nonsi:electronvolt" />
<transform process="pullup" xpath=".//cml:list[@cmlx:templateRef='mo']/cml:list/*" />
<transform process="move" xpath=".//cml:list[@cmlx:templateRef='mo']" to="." />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />

ADF

nmr

dirac

adf

model.parameters

adf.runtype

adf.computation

adf.results

adf.frequencyanalysis

quild.module

statistics

quild.iteration

AMS

nmr

dirac

adf

model.parameters

adf.results

Amber

amber.parm

CASTEP

setup

final

Gaussian

l1

l1.end

l101

l601.popanal

mulliken

link1a

l103

preddelta

l202

l301

l302

l401

l401.orbsym

l401.alphabeta

l502

l716

l716.forcematrix

l716.thermochemistry

l914

l301

l401

l401.orbsym

l401.alphabeta

GROMACS

times

GronOR

GRRM

LAMMPS

MOLCAS

mulliken

properties

spin.orbit

spin.free

thermochemistry

MOPAC

optimization

Orca

mullikenpopulation

loewdin

mayer

electricproperties

ci

tddft

QuantumEspresso

Turbomole

module

population.analysis

orbitalenergies

turbomole.control

vibrations

orbitals.control

turbomole.coord

VASP

incar

potcar

eigenvalues

sfo.population

Implementation level

Template attributes

Comment

Template definition

molecular.orbitals

Implementation level

Template attributes

Input

Input

Output text

Output text

Template definition