steabert / molpy

Molcas wavefunction assistent
GNU General Public License v2.0
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Molden files with UHF alpha+beta orbitals do not get read correctly #9

Closed steabert closed 8 years ago

steabert commented 8 years ago

For UHF, the beta orbitals preceed the alpha orbitals in the molden file create by molpy. If I open such a file with molden, I can plot the beta orbitals but the alpha orbital list is empty.

However, if I fix the order such that the alpha orbitals occur before the beta orbitals in the molden file, neither alpha or beta type orbitals are listed, and instead a single orbital list is presented in molden.