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calculate_u-function [2012/11/07 13:32] vlada |
calculate_u-function [2012/11/07 16:57] |
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- | ===== U - function ===== | ||
- | |||
- | This page shows how to calculate U - function. | ||
- | There is an simple example of calculation U -function for simple CH5N molecule below. | ||
- | Here are input files. | ||
- | |||
- | ---- | ||
- | |||
- | CH5N.bas | ||
- | <code> | ||
- | 7 | ||
- | 7 1.763266 0.773353 -0.259722 | ||
- | 6 0.474220 0.075638 -0.015967 | ||
- | 1 2.595372 0.133817 -0.297809 | ||
- | 1 2.017882 1.470682 0.480907 | ||
- | 1 0.229708 -0.640655 -0.836563 | ||
- | 1 -0.382559 0.790390 0.018898 | ||
- | 1 0.401767 -0.518300 0.926463 | ||
- | </code> | ||
- | Calculation of U-function is turned on by iu = 1 in fireball.in. | ||
- | |||
- | fireball.in | ||
- | <code> | ||
- | &OPTION | ||
- | basisfile = CH5N.bas | ||
- | icluster = 1 | ||
- | nstepf = 1 | ||
- | T_initial = 100.0 | ||
- | T_final = 100.0 | ||
- | sigmatol = 0.000000001 | ||
- | dt = 0.01 | ||
- | iquench = 0 | ||
- | max_scf_iterations = 200 | ||
- | iu = 1 | ||
- | &END | ||
- | |||
- | &OUTPUT | ||
- | iwrteigen = 1 | ||
- | iwrtxyz = 1 | ||
- | iwrtefermi = 1 | ||
- | &END | ||
- | </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 | ||
- | <code> | ||
- | 14 ! number of electrons | ||
- | 5 ! number of orbitals | ||
- | 6 ! states number | ||
- | 7 | ||
- | 8 | ||
- | 10 | ||
- | 22 | ||
- | </code> | ||
- | |||