calculate_u-function
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calculate_u-function [2012/11/07 13:09] vlada |
calculate_u-function [2012/11/07 13:26] vlada |
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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 14: | 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 | ||
| <code> | <code> | ||
calculate_u-function.txt · Last modified: 2012/11/07 16:57 (external edit)
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