spin.free


Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source MOLCAS log
id spin.free
name Spin free section
pattern \s**s*Spin-freessection.*
endPattern .*[0-9]s*$s+-{20,}s*
endOffset 1
xml:base modules/rassi/spin.free.xml

Input.

      ****************************************************************************************************
      *                                                                                                  *
      *                                         Spin-free section                                        *
      *                                                                                                  *
      ****************************************************************************************************



  SPIN-FREE ENERGIES:

 SF State    Relative EVAC(au)   Rel lowest level(eV)      D:o, cm**(-1)

   1            -455.94051037            0.000000               0.000
   2            -455.70432382            6.426963           51836.956
   3            -455.65448560            7.783130           62775.181
   4            -455.65032750            7.896278           63687.778
   5            -455.62786207            8.507593           68618.372

++ Dipole transition strengths:
   ----------------------------
    for osc. strength at least   0.10000000E-07

         To  From     Osc. strength   Einstein coefficients Ax, Ay, Az (sec-1)
      Total A (sec-1)
         -----------------------------------------------------------------------
 --------------------
         1    2       0.44908649       325.42995      0.80491315E+09   904.63533      0.80491438E+09
         1    3       0.84575810       35416547.       371.67035      0.21877027E+10  0.22231196E+10
         1    4       0.25628259E-07  0.88069050      0.84981547       67.607607       69.338113
         2    3       0.18378757E-02  0.11066907E-06   146669.54       3.5999583       146673.14
         2    4       0.74450773E-05   691.28023      0.36464401E-01   6.1233748       697.44007
         2    5       0.14629998E-05   272.48692      0.57067986E-02   2.3234797       274.81610
         4    5       0.18162739E-01   4637.2607      0.21982961E-01   289886.55       294523.84
         -----------------------------------------------------------------------

Output text.

<comment class="example.output" id="spin.free">
         <module cmlx:templateRef="spin.free">
            <module cmlx:templateRef="eigenvalues">
               <array dataType="xsd:integer" dictRef="m:sfstate" size="5">1 2 3 4 5</array>
               <array dataType="xsd:double" dictRef="m:relevac" size="5">-455.94051037 -455.70432382 -455.65448560 -455.65032750 -455.62786207</array>
               <array dataType="xsd:double" dictRef="m:rellowlevel" size="5">0.000000 6.426963 7.783130 7.896278 8.507593</array>
               <array dataType="xsd:double" dictRef="m:d.o" size="5">0.000 51836.956 62775.181 63687.778 68618.372</array>
            </module>
            <module cmlx:templateRef="strengths">
               <array dataType="xsd:integer" dictRef="m:to" size="7">1 1 1 2 2 2 4</array>
               <array dataType="xsd:integer" dictRef="m:from" size="7">2 3 4 3 4 5 5</array>
               <array dataType="xsd:double" dictRef="m:oscstrength" size="7">0.44908649 0.84575810 0.25628259E-07 0.18378757E-02 0.74450773E-05 0.14629998E-05 0.18162739E-01</array>
               <array dataType="xsd:double" dictRef="m:einsteincoeff" size="21">325.42995 0.80491315E+09 904.63533 35416547. 371.67035 0.21877027E+10 0.88069050 0.84981547 67.607607 0.11066907E-06 146669.54 3.5999583 691.28023 0.36464401E-01 6.1233748 272.48692 0.57067986E-02 2.3234797 4637.2607 0.21982961E-01 289886.55</array>
               <array dataType="xsd:double" dictRef="m:totala" size="7">0.80491438E+09 0.22231196E+10 69.338113 146673.14 697.44007 274.81610 294523.84</array>
            </module>
         </module>
    </comment>

Template definition.

<templateList>  <xi:include href="modules/rassi/eigenvalues.xml" />  <xi:include href="modules/rassi/dipole.transition.xml" />
    </templateList>