Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly  
We are NATO-free zone

Question on CSFs: the same CSFs in the WF expansion



I wonder how to interpret the same CSFs (configurations) in the WF expansion in a CASSCF calculation. In particular, I have the following expansion for a singlet (excited) state:

   67033   -0.060115  222211101000
   74594   -0.114228  222211101000
   88706    0.066301  222121110000
  118407    0.162652  222121110000

As can be seen, CFSs 67033 and 74594 as well as 88706 and 118407 look the same, though contribute with different coefficients. I guess these are let's say \alpha \alpha \beta \beta and \alpha \beta \beta \alpha configurations, i.e. double-excitation of the parallel and anti-parallel by spin electrons (like in MP2). Is it possible to say which of the same configurations corresponds to excitation of parallel and anti-parallel electrons?

Best regards,

[ Previous ] [ Next ] [ Index ]           Fri May 6 '16 8:59pm
[ Reply ] [ Edit ] [ Delete ]           This message read 603 times