absorptionspec

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
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

 1<comment class="example.output" id="absorptionspec">
 2        <module cmlx:templateRef="absorptionspec">
 3           <array dataType="xsd:integer" dictRef="cc:serial" size="10">1 2 3 4 5 6 7 8 9 10</array>
 4           <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>
 5           <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>
 6           <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>
 7           <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>
 8           <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>
 9           <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>
10           <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>
11        </module>
12    </comment>

Template definition

1<record repeat="6" />
2<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>
3<transform process="pullup" xpath=".//cml:array" />
4<transform process="delete" xpath=".//cml:list" />
5<transform process="addUnits" xpath=".//cml:array" value="" />