spin.free

Table of Contents

eigenvalues
strengths

Table 641. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source MOLCAS log
idspin.free
nameSpin free section
pattern\s*\*\s*Spin-free\ssection.*
endPattern.*[0-9]\s*$\s+\-{20,}\s*
endOffset1
xml:basemodules/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>