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calculate_u-function [2012/11/07 13:25]
vlada
calculate_u-function [2012/11/07 16:57] (current)
Line 18: Line 18:
    ​1 ​     0.401767 ​    ​-0.518300 ​     0.926463    ​1 ​     0.401767 ​    ​-0.518300 ​     0.926463
 </​code>​ </​code>​
 +Calculation of U-function is turned on by iu = 1 in fireball.in.
  
 fireball.in fireball.in
Line 40: Line 41:
 &END &END
 </​code>​ </​code>​
 +Next you need input file u.inp, where you have to write total number of electron. You can choose molecular orbitals for which you want to calculate U. There are 5 orbitals (6,​7,​8,​10,​22) in this case.
  u.inp  u.inp
 <​code>​ <​code>​
Line 50: Line 51:
 10 10
 22 22
 +</​code>​
 +The output file is called u_func.dat, where is written number of selected orbital in the first column and in the second one are u values.
 +<​code>​
 +           ​6 ​  ​2.1590 ​    
 +           ​7 ​  ​2.3341 ​    
 +           ​8 ​  ​1.9742 ​    
 +          10   ​1.9721 ​   ​
 +          22   ​1.4045 ​    
 </​code>​ </​code>​
calculate_u-function.1352291101.txt.gz ยท Last modified: 2012/11/07 13:25 (external edit)