Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revision Previous revision
Next revision		 Previous revision
quickstart [2025/10/14 08:35] – [Simple input] wernerquickstart [2025/10/14 08:54] (current) – [Simple input] werner
Line 166: Line 166:
 This computes the ground state and 4 excited states for each of the four IRREPS of C2v. This computes the ground state and 4 excited states for each of the four IRREPS of C2v.
  
-8.) MRCI calculation using state-averaged CASSCF reference:+8.)CASSCF calculation using state-averaging over three state symmetries: 
 + 
 +''run casscf wfsym=[2,3,1] spin=1 geometry={O;H,O,1.83}'' 
 + 
 +This carries out a state-averaged CASSCF calculation for symmetries 2,3,1 ($^2\Pi_x$,$^2\Pi_y$, and $^2\Sigma^+$). 
 + 
 +9. )MRCI calculation using state-averaged CASSCF reference functions:
  
 ''run mrci wfsym=[2,3,1] spin=1 geometry={O;H,O,1.83}'' ''run mrci wfsym=[2,3,1] spin=1 geometry={O;H,O,1.83}''
  
-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.+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. 
  
-9.) Several run command lines can follow each other. For example, compute the lowest ionisation potential of H2O using MRCI:+10.) Several run command lines can follow each other. For example, compute the lowest ionisation potential of H2O using MRCI:
  
 <code> <code>
Line 183: Line 190:
 </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>