absorptionspec

Orca log

Table 435. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source Orca log
idabsorptionspec
nameAbsorption spectrum via transition electric dipole moments
pattern\s*-{40,}$\s*ABSORPTION\sSPECTRUM\sVIA\sTRANSITION\sELECTRIC\sDIPOLE\sMOMENTS\s*
endPattern\s*
endPattern2~
repeat*
xml:baseabsorptionspec.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>