Section WFN_MIX

• A section that allows manipulation of the MO coeffs, e.g. for changing a ground state into an excited state.Starting from a copy of the original MOs, changes can be madeby adding linear combinations of HOMO/LUMO of the original MOs to the result MOs

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / PRINT / WFN_MIX

• This section cannot be repeated and can be optional.

• Subsections

  • UPDATE

• Keywords

  • OVERWRITE_MOS

• Keyword descriptions

  OVERWRITE_MOS
  	If the keyword is active molecular orbitals in memory will be replaced by the mixed wfn. In combination with RTP or EMD no restart will be required to use the mixed wfn.
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.