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quickstart [2025/10/14 08:53] – [Simple input] wernerquickstart [2025/10/14 08:54] (current) – [Simple input] werner
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 In this case first a state-averaged CASSCF calculation for symmetries 2,3,1 ($^2\Pi_x$,$^2\Pi_y$,  and $^2\Sigma^+$) is carried out. Subsequently an MRCI calculation is done for each state symmetry separately. In this case first a state-averaged CASSCF calculation for symmetries 2,3,1 ($^2\Pi_x$,$^2\Pi_y$,  and $^2\Sigma^+$) is carried out. Subsequently an MRCI calculation is done for each state symmetry separately.
  
-8.) MRCI calculation using state-averaged CASSCF reference: 
  
-''run mrci wfsym=[2,3,1] spin=1 geometry={O;H,O,1.83}'' +10.) Several run command lines can follow each other. For example, compute the lowest ionisation potential of H2O using MRCI:
- +
-In this case first a state-averaged CASSCF calculation for symmetries 2,3,1 ($^2\Pi_x$,$^2\Pi_y$,  and $^2\Sigma^+$) is carried out. Subsequently an MRCI calculation is done for each state symmetry. +
- +
-9.) Several run command lines can follow each other. For example, compute the lowest ionisation potential of H2O using MRCI:+
  
 <code> <code>
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 </code> </code>
  
-10.) It is also possible to combine the run command with other standard molpro input, for example:+11.) It is also possible to combine the run command with other standard molpro input, for example:
  
 <code> <code>