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the_mcscf_program_multi [2026/01/30 13:48] – typos dollthe_mcscf_program_multi [2026/02/27 07:29] (current) – [Structure of the input] werner
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 All sub-commands known to //MULTI// may be abbreviated by four letters. The input commands fall into several logical groups; within each group commands may appear in any order, but the groups must come in correct order. All sub-commands known to //MULTI// may be abbreviated by four letters. The input commands fall into several logical groups; within each group commands may appear in any order, but the groups must come in correct order.
  
-  * The program is invoked by the command ''MULTI'', ''MCSCF'', ''CASSCF'', or ''CASCI''.+  * The program is invoked by the command ''MULTI'', ''MCSCF'', ''CASSCF'', or ''CASCI''. The commands can be prepended by 'DF-' to use density fitting, which is strongly recommended for larger molecules. 
   * cards defining partitioning of orbitals spaces – ''%%OCC,FROZEN,CLOSED%%''   * cards defining partitioning of orbitals spaces – ''%%OCC,FROZEN,CLOSED%%''
   * general options (most commands not otherwise specified here)   * general options (most commands not otherwise specified here)