calculate_u-function
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calculate_u-function [2012/11/07 13:09] vlada |
calculate_u-function [2012/11/07 13:38] 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> | ||
| Line 35: | 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 45: | Line 51: | ||
| 10 | 10 | ||
| 22 | 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> | </code> | ||
calculate_u-function.txt · Last modified: 2012/11/07 16:57 (external edit)
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