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calculate_u-function [2012/11/07 13:12] vlada |
calculate_u-function [2012/11/07 13:26] vlada |
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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 | ||
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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 |