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general_hints_-_frequently_asked_questions [2024/01/12 09:35] – use more general notation for http address dollgeneral_hints_-_frequently_asked_questions [2025/02/12 12:12] (current) – molpro: command not found FAQ doll
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   * The active space (occ, frozen, closed) has to be chosen carefully. (Nearly) degenerate states and low lying excited states should be included, based on e.g. SCF eigenvalues.    * The active space (occ, frozen, closed) has to be chosen carefully. (Nearly) degenerate states and low lying excited states should be included, based on e.g. SCF eigenvalues. 
-  * AVAS may help to construct suitable starting orbitals.  +  * AVAS may help to construct suitable starting orbitals. 
 +  * NOEXTRA may be necessary in some cases, e.g. if a previous HF calculation was done with nosym 
  
 ==== MRCI and CASPT2 calculations ==== ==== MRCI and CASPT2 calculations ====
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   * 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.
  
 +==== molpro: No such file or directory ====
 +
 +After installation, you will usually not be able to call molpro by just typing ''molpro'', and you will get
 +error messages such as e.g. ''No such file or directory'' or ''command not found''.
 +You have to bring ''molpro'' into the path. There are various ways such as setting a symbolic link e.g.
 +from ''$HOME/bin/molpro'' to the installed ''molpro'' or explicity including it in the path.
 +Please use a search engine or a book for such questions about Linux.
 + 
 ==== Hardware ==== ==== Hardware ====