orbitalenergies


Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Turbomole log
id orbitalenergies
name Molecular orbitals
pattern \s*orbital s.*willsbeswrittenstosfile.*
endPattern \ s*IRREP.*|s*=+.*|s*WS*SW.*
endPattern2 \s*$s*$s*
endOffset 0
xml:base molecul arorbitals/molecular.orbitals.xml

Comment.

 orbitals $scfmo  will be written to file mos

    irrep                 18ag        19ag        20ag        21ag        22ag
 eigenvalues H         -0.59748    -0.57961    -0.54752    -0.54279    -0.45030
            eV         -16.2584    -15.7721    -14.8988    -14.7703    -12.2535
 occupation              2.0000      2.0000      2.0000      2.0000      2.0000

    irrep                 23ag        24ag        25ag        26ag        27ag
 eigenvalues H         -0.24507    -0.23232    -0.17908    -0.13662    -0.11917
            eV          -6.6687     -6.3217     -4.8729     -3.7178     -3.2427
...

Comment.

 orbitals $uhfmo_beta  will be written to file beta

 orbitals $uhfmo_alpha  will be written to file alpha

 alpha:

    irrep                 63a         64a         65a         66a         67a
 eigenvalues H         -0.49206    -0.47710    -0.47522    -0.46259    -0.31546
            eV         -13.3897    -12.9827    -12.9315    -12.5879     -8.5841
 occupation              1.0000      1.0000      1.0000      1.0000      1.0000

...

 beta:

    irrep                 62a         63a         64a         65a         66a
 eigenvalues H         -0.51352    -0.49114    -0.46482    -0.45774    -0.45288
            eV         -13.9738    -13.3647    -12.6486    -12.4559    -12.3237
 occupation              1.0000      1.0000      1.0000      1.0000      1.0000

...

Template definition.

<templateList>  <xi:include href="molecularorbitals/restricted.orbitals.xml" />  <xi:include href="molecularorbitals/unrestricted.orbitals.xml" />
    </templateList>
<transform process="pullup" xpath="./cml:module/cml:module" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />