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--- general_hints_-_frequently_asked_questions [2024/01/12 09:27] – notes on hardware doll
+++ general_hints_-_frequently_asked_questions [2025/02/12 12:12] (current) – molpro: command not found FAQ doll
@@ Line 48: / Line 48: @@
   * 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.
+  * NOEXTRA may be necessary in some cases, e.g. if a previous HF calculation was done with nosym
 ==== MRCI and CASPT2 calculations ====
@@ Line 56: / Line 57: @@
   * 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 ====
 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 may be useful.
+We can however not recommend a certain vendor or CPU. For CPU benchmarks,
+[[https://www.spec.org|https://www.spec.org]]  may be useful.