absorptionspec

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Orca log
id absorptionspec
name Absorption spectrum via transition electric dipole moments
pattern \s*-{40,}$s*AB SORPTIONsSPECTRUMsVIAsTRANSITI ONsELECTRICsDIPOLEsMOMENTSs*
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">{I,cc:serial}{F,o:energy}{F,o:wavelength}{F,o:fosc}{F,o:t2}{F,o:tx}{F,o:ty}{F,o:tz}</record>
<transform process="pullup" xpath=".//cml:array" />
<transform process="delete" xpath=".//cml:list" />
<transform process="addUnits" xpath=".//cml:array" value="" />