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| general_hints_-_frequently_asked_questions [2025/07/10 11:36] – [In a nutshell: how to start] doll | general_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 change 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]]. | A more extended introduction how to use Molpro is in [[quickstart|this section of the manual]]. | ||