calculate_u-function
Differences
This shows you the differences between two versions of the page.
| Both sides previous revision Previous revision Next revision | Previous revision | ||
|
calculate_u-function [2012/11/07 13:25] vlada |
calculate_u-function [2012/11/07 16:57] (current) |
||
|---|---|---|---|
| Line 18: | 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 40: | 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 50: | 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> | ||
calculate_u-function.1352291101.txt.gz ยท Last modified: 2012/11/07 13:25 (external edit)
Page Tools
Except where otherwise noted, content on this wiki is licensed under the following license: CC Attribution-Noncommercial-Share Alike 4.0 International
