[Sax-project-users] output of oas.RPAEXC

xiaoyinxie xiaoyinxie at 126.com
Wed May 6 14:27:53 CEST 2009


Dear Developer:
   I finally obtain the output  file titled oas.RPAEXC (output of spctra.x) .and then plot oas.RPAEXC with gnuplot ,a curve with 3 peaks generated , 
1.what is the x-axis and y-axis stands for and there unit respectively ? 
2.what is the meaning of the peaks?
3.where can I obtain the energy difference between discretional two bands in the BSE?(let's assume HOMO is band #15,so LUMO is band #16 ,then how to calculate the energy difference between band #14 and band #17?)
 
   Xie Xiaoyin 
            2009/5/7

 
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