unrestricted.orbitals

Turbomole log

Table 485. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source Turbomole log
idunrestricted.orbitals
nameMolecular orbitals (unrestricted)
pattern\s*orbitals.*alpha\s*will\sbe\swritten\sto\sfile.*
endPattern~
xml:baseunrestricted.orbitals.xml


Input. 

 
 orbitals $uhfmo_beta  will be written to file beta

 orbitals $uhfmo_alpha  will be written to file alpha
 
 alpha: 

    irrep                118a        119a        120a        121a        122a   
 eigenvalues H         -0.50183    -0.50071    -0.49891    -0.49626    -0.49065
            eV         -13.6556    -13.6251    -13.5760    -13.5040    -13.3514
 occupation              1.0000      1.0000      1.0000      1.0000      1.0000 

    irrep                123a        124a        125a        126a        127a   
 eigenvalues H         -0.24305    -0.24212    -0.23777    -0.23675    -0.23544
            eV          -6.6139     -6.5885     -6.4700     -6.4422     -6.4067
 
 beta:  

    irrep                114a        115a        116a        117a        118a   
 eigenvalues H         -0.50125    -0.50097    -0.50084    -0.50031    -0.44346
            eV         -13.6397    -13.6321    -13.6286    -13.6143    -12.0672
 occupation              1.0000      1.0000      1.0000      1.0000      1.0000 

    irrep                119a        120a        121a        122a        123a   
 eigenvalues H         -0.27649    -0.27185    -0.24184    -0.23679    -0.23581
            eV          -7.5237     -7.3974     -6.5809     -6.4433     -6.4169

	

Warning

Current template has input comments defined but it's output is missing, please notify data architects.