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general_hints_-_frequently_asked_questions [2025/07/09 11:35] – how to start - in a nutshell dollgeneral_hints_-_frequently_asked_questions [2025/07/15 11:08] (current) – [In a nutshell: how to start] doll
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 Beginners should start with Hartree-Fock (basic theory, set up an input for HF, understanding the wf-card input and so on, try out basis sets, inspect orbitals); then one may: \\ Beginners should start with Hartree-Fock (basic theory, set up an input for HF, understanding the wf-card input and so on, try out basis sets, inspect orbitals); then one may: \\
-either pursue single-reference methods such as MP2, CCSD and variants \\ +either pursue single-reference methods such as MP2, CCSD and variants \\ 
-or progress to MCSCF (MULTI) : wf-card, occ, closed, frozen card etc; then methods such as MRCI\\ +or progress to MCSCF (MULTI) : wf-card, occ, closed, frozen card etc; then methods such as MRCI \\ 
  
-after being familiar with these methods, one may explore more sophisticated tools which rely on them \\+After being familiar with these methods, one may explore more sophisticated tools which rely on them.\\
  
-DFT is in many parts similar to Hartree-Fock concerning the input+DFT is in many parts similar to Hartree-Fock concerning the input.
  
 One should start with a basic input and then gradually increase complexity; it is not a good idea to start with One should start with a basic input and then gradually increase complexity; it is not a good idea to start with
-a complicated input and then changing input parameters without any knowledge what these parameters are meant for.+a complicated input and then change input parameters without any knowledge what these parameters are meant for
 +Break problems into small pieces, and try to solve the smaller problems. 
 + 
 +A more extended introduction how to use Molpro is in [[quickstart|this section of the manual]]. 
 + 
 +Introductory [[https://www.cond-mat.de/events/correl21/manuscripts/doll.pdf|lecture notes]] and corresponding [[https://www.cond-mat.de/events/correl21/talks/doll.pdf|slides]] from an autumn school in Jülich.
 ==== Miscellaneous ==== ==== Miscellaneous ====