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calculate_u-function [2012/11/07 13:09] vlada |
calculate_u-function [2012/11/07 16:57] (current) |
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===== U - function ===== | ===== U - function ===== | ||
+ | |||
This page shows how to calculate U - function. | This page shows how to calculate U - function. | ||
There is an simple example of calculation U -function for simple CH5N molecule below. | There is an simple example of calculation U -function for simple CH5N molecule below. | ||
- | Here is an input bas file: | + | Here are input files. |
- | CH5N.bas | + | ---- |
+ | |||
+ | CH5N.bas | ||
<code> | <code> | ||
7 | 7 | ||
Line 15: | 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 37: | 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 47: | 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> |