The requested feature is to have functionality that takes an unrestricted wavefunction and generates a restricted wavefunction from it.
As CAS calculations at the moment are only possible with restricted wavefunctions, this allows unrestricted guesses to be translated into wavefunctions that are accepted by active space selection and CAS calculations.
Options are:
- taking only the alpha slice of orbitals, keeping the CI coefficients as they were
- generating mixed set of restricted orbitals (quasi restricted orbitals) to use
The requested feature is to have functionality that takes an unrestricted wavefunction and generates a restricted wavefunction from it.
As CAS calculations at the moment are only possible with restricted wavefunctions, this allows unrestricted guesses to be translated into wavefunctions that are accepted by active space selection and CAS calculations.
Options are: