absorptionspec

Implementation level

Type	Status
CML extraction template
HTML5 representation

Template attributes

Attribute	Value
source	Orca log
id	absorptionspec
name	Absorption spectrum via transition electric dipole moments
pattern	\s*-{40,}$\s*ABSORPTION\sSPECTRUM\sVIA\sTRANSITION\sELECTRIC\sDIPOLE\sMOMENTS\s*
endPattern	\s*
endPattern2	~
repeat	*
xml:base	tddft/absorptionspec.xml

Input

-----------------------------------------------------------------------------
         ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS
-----------------------------------------------------------------------------
State   Energy  Wavelength   fosc         T2         TX        TY        TZ  
        (cm-1)    (nm)                  (au**2)     (au)      (au)      (au) 
-----------------------------------------------------------------------------
   1   29807.7    335.5   1.632798447  18.03351  -4.19099  -0.67364  -0.12390
   2   30437.9    328.5   0.000252876   0.00274  -0.04856  -0.01942  -0.00022
   3   34273.5    291.8   0.000109617   0.00105  -0.01968  -0.00345   0.02557
   4   35199.9    284.1   0.002539232   0.02375   0.01843  -0.15293  -0.00472
   5   37302.5    268.1   0.034390618   0.30351   0.10272   0.53933   0.04567
   6   37938.2    263.6   0.111849186   0.97058  -0.51212  -0.84047  -0.04380
   7   38903.8    257.0   0.000967552   0.00819   0.03882   0.08108   0.01034
   8   39000.6    256.4   0.003362080   0.02838  -0.16364  -0.03529  -0.01887
   9   39875.8    250.8   0.000022730   0.00019  -0.01343  -0.00122   0.00243
  10   42222.5    236.8   0.197053617   1.53644   1.17869   0.38089   0.04526

Output text

<comment class="example.output" id="absorptionspec">
        <module cmlx:templateRef="absorptionspec">
           <array dataType="xsd:integer" dictRef="cc:serial" size="10">1 2 3 4 5 6 7 8 9 10</array>
           <array dataType="xsd:double" dictRef="o:energy" size="10">29807.7 30437.9 34273.5 35199.9 37302.5 37938.2 38903.8 39000.6 39875.8 42222.5</array>
           <array dataType="xsd:double" dictRef="o:wavelength" size="10">335.5 328.5 291.8 284.1 268.1 263.6 257.0 256.4 250.8 236.8</array>
           <array dataType="xsd:double" dictRef="o:fosc" size="10">1.632798447 0.000252876 0.000109617 0.002539232 0.034390618 0.111849186 0.000967552 0.003362080 0.000022730 0.197053617</array>
           <array dataType="xsd:double" dictRef="o:t2" size="10">18.03351 0.00274 0.00105 0.02375 0.30351 0.97058 0.00819 0.02838 0.00019 1.53644</array>
           <array dataType="xsd:double" dictRef="o:tx" size="10">-4.19099 -0.04856 -0.01968 0.01843 0.10272 -0.51212 0.03882 -0.16364 -0.01343 1.17869</array>
           <array dataType="xsd:double" dictRef="o:ty" size="10">-0.67364 -0.01942 -0.00345 -0.15293 0.53933 -0.84047 0.08108 -0.03529 -0.00122 0.38089</array>
           <array dataType="xsd:double" dictRef="o:tz" size="10">-0.12390 -0.00022 0.02557 -0.00472 0.04567 -0.04380 0.01034 -0.01887 0.00243 0.04526</array>
        </module>
    </comment>

Template definition

<record repeat="6" />
<record repeat="*" makeArray="true">&#123;I,cc:serial&#125;&#123;F,o:energy&#125;&#123;F,o:wavelength&#125;&#123;F,o:fosc&#125;&#123;F,o:t2&#125;&#123;F,o:tx&#125;&#123;F,o:ty&#125;&#123;F,o:tz&#125;</record>
<transform process="pullup" xpath=".//cml:array" />
<transform process="delete" xpath=".//cml:list" />
<transform process="addUnits" xpath=".//cml:array" value="" />