Molden

Quiqbox supports outputting the information of canonical spin-orbitals to Molden file format.

Quiqbox.Molden.makeMoldenFile — Method

makeMoldenFile(mol::MatterByHF{T, 3}; roundDigits::Int=getAtolDigits(T), 
               recordUMO::Bool=false, fileName::String = "MO") where {T} -> 
String

Write the information of MatterByHF into a newly created Molden file. recordUMO determines whether to include the unoccupied canonical orbitals. fileName specifies the name of the file, which is also the returned value. If roundDigits < 0, there won't be rounding for recorded data.

source

Supported basis set type

Molden format only supports the basis sets that contain solely the basis::FloatingGTBasisFuncs{<:Any, 3, <:Any, <:Any, <:Any, ON} where ON is equal to its maximal value. In other words, makeMoldenFile only supports MatterByHF whose .basis.basis are full-subshell FloatingGTBasisFuncs. Furthermore, the field .normalizeGTO for every inside basis function must all be true to avoid potential normalization issues.

An example of makeMoldenFile can be found here.