Molecular Info

This section captures molecule additional information not captured on previous section.

Table 11. Molecular Info - Main fields

FieldSourceDescriptionSample value
SymmetryAppears in symmetry module.Symmetry information about the molecule (if it exists)
Multiplicity

Its value is set:

  • Set to 1 on closed shell calculations

  • On open shell calculations = alpha - beta electrons on occupied orbitals

 1
Charge

Readed from:

 0
Geometry restrictions <module cmlx:templateRef="restrictions"> User defined geometry restrictions
Solvation <module cmlx:templateRef="cosmo"> Solvation parameters


Example 61. Molecular Info - HTML example/s