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calculate_u-function [2012/11/07 13:38]
vlada
calculate_u-function [2012/11/07 16:57]
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-===== U - function ===== 
  
-This page shows how to calculate U - function. ​ 
-There is an simple example of calculation U -function for simple CH5N molecule below. 
-Here are input files. 
-  
----- 
- 
-CH5N.bas ​ 
-<​code>​ 
-           7 
-   ​7 ​     1.763266 ​     0.773353 ​    ​-0.259722 
-   ​6 ​     0.474220 ​     0.075638 ​    ​-0.015967 
-   ​1 ​     2.595372 ​     0.133817 ​    ​-0.297809 
-   ​1 ​     2.017882 ​     1.470682 ​     0.480907 
-   ​1 ​     0.229708 ​    ​-0.640655 ​    ​-0.836563 
-   ​1 ​    ​-0.382559 ​     0.790390 ​     0.018898 
-   ​1 ​     0.401767 ​    ​-0.518300 ​     0.926463 
-</​code>​ 
-Calculation of U-function is turned on by iu = 1 in fireball.in. 
- 
-fireball.in 
-<​code>​ 
-&OPTION 
-basisfile = CH5N.bas ​ 
-icluster = 1 
-nstepf = 1 
-T_initial = 100.0 
-T_final = 100.0 
-sigmatol = 0.000000001 
-dt = 0.01 
-iquench = 0 
-max_scf_iterations = 200 
-iu = 1  
-&END 
- 
-&OUTPUT 
-iwrteigen = 1 
-iwrtxyz = 1 
-iwrtefermi = 1 
-&END 
-</​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 
-<​code>​ 
-14     ! number of electrons 
-5      ! number of orbitals 
-6      ! states number ​ 
-7 
-8 
-10 
-22 
-</​code>​ 
-As an output file you get u_func.dat file where is written the 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>​ 
calculate_u-function.txt ยท Last modified: 2012/11/07 16:57 (external edit)