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general_hints_-_frequently_asked_questions [2024/01/08 13:24] – external edit 127.0.0.1general_hints_-_frequently_asked_questions [2024/01/12 09:35] (current) – use more general notation for http address doll
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   * When excited states are computed, then the preceding MCSCF should be state averaged, and include the excited states so that the orbitals from which the MRCI starts are reasonable. E.g.  '' multi;occ,14,4,9,2;frozen,12,1,6,0;wf,47,1,1;state,3'' may be followed by  ''mrci;occ,14,4,9,2;core,12,1,6,0;wf,47,1,1;state,3;''        * When excited states are computed, then the preceding MCSCF should be state averaged, and include the excited states so that the orbitals from which the MRCI starts are reasonable. E.g.  '' multi;occ,14,4,9,2;frozen,12,1,6,0;wf,47,1,1;state,3'' may be followed by  ''mrci;occ,14,4,9,2;core,12,1,6,0;wf,47,1,1;state,3;''     
   * MCSCF and MRCI are not black-box like, and e.g. a visualisation of the MCSCF orbitals will help to set up the active space.   * MCSCF and MRCI are not black-box like, and e.g. a visualisation of the MCSCF orbitals will help to set up the active space.
 +
 +==== Hardware ====
 +
 +It is recommended to use a computer with large memory (RAM) and large disk; also a large memory bandwidth is advantageous.
 +We can however not recommend a certain vendor or CPU. For CPU benchmarks, 
 +[[https://www.spec.org|https://www.spec.org]]  may be useful.