calculate_u-function
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calculate_u-function [2012/11/07 13:26] vlada |
calculate_u-function [2012/11/07 13:32] vlada |
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| Calculation of U-function is turned on by iu = 1 in fireball.in. | Calculation of U-function is turned on by iu = 1 in fireball.in. | ||
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| fireball.in | fireball.in | ||
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| + | 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 | ||
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| </code> | </code> | ||
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calculate_u-function.txt ยท Last modified: 2012/11/07 16:57 (external edit)
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