molecular.orbitals

Turbomole log

restricted.orbitals
unrestricted.orbitals

Table 479. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source Turbomole log
idmolecular.orbitals
nameMolecular orbitals
pattern\s*orbitals.*will\sbe\swritten\sto\sfile.*
endPattern\s*IRREP.*|\s*\=+.*|\s*\WS\*S\W.*
endOffset0
xml:basemolecularorbitals/molecular.orbitals.xml


Comment. 

	 orbitals $scfmo  will be written to file mos

    irrep                  1a1'        2a1'        3a1'        4a1'        5a1'
 eigenvalues H       -256.02776   -29.97174   -10.18645    -3.38954    -0.88456
            eV       -6966.9251   -815.5790   -277.1896    -92.2348    -24.0702
 occupation              2.0000      2.0000      2.0000      2.0000      2.0000

    irrep                  6a1'        7a1'        8a1'        9a1'       10a1'
 eigenvalues H         -0.52760    -0.40581    -0.22513     0.04248     0.15326
            eV         -14.3569    -11.0428     -6.1262      1.1561      4.1703
...
	

Comment. 

	 orbitals $uhfmo_beta  will be written to file beta

 orbitals $uhfmo_alpha  will be written to file alpha

 alpha:

    irrep                 70ag        71ag        72ag        73ag        74ag
 eigenvalues H         -0.51661    -0.51394    -0.50049    -0.46949    -0.45831
            eV         -14.0577    -13.9851    -13.6190    -12.7756    -12.4715
 occupation              1.0000      1.0000      1.0000      1.0000      1.0000

...

 beta:

    irrep                 66ag        67ag        68ag        69ag        70ag
 eigenvalues H         -0.52481    -0.51885    -0.51455    -0.51425    -0.41476
            eV         -14.2810    -14.1187    -14.0018    -13.9937    -11.2862
 occupation              1.0000      1.0000      1.0000      1.0000      1.0000

 ...