spin.free¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
| Attribute | Value |
|---|---|
| source | MOLCAS log |
| id | spin.free |
| name | Spin free section |
| pattern | \s*\*\s*Spin-free\ssection.* |
| 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>