This shows you the differences between two versions of the page.
Both sides previous revision Previous revision Next revision | Previous revision Next revision Both sides next revision | ||
calculate_u-function [2012/11/07 12:14] vlada |
calculate_u-function [2012/11/07 13:25] vlada |
||
---|---|---|---|
Line 1: | Line 1: | ||
===== U - function ===== | ===== U - function ===== | ||
- | This page shows how to calculate U - function to correct the gap of molecules. | ||
+ | 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> | ||
+ | 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 | ||
- | 14 ! number of el | + | &OUTPUT |
+ | iwrteigen = 1 | ||
+ | iwrtxyz = 1 | ||
+ | iwrtefermi = 1 | ||
+ | &END | ||
+ | </code> | ||
+ | |||
+ | u.inp | ||
+ | <code> | ||
+ | 14 ! number of electrons | ||
5 ! number of orbitals | 5 ! number of orbitals | ||
- | 6 | + | 6 ! states number |
7 | 7 | ||
8 | 8 | ||
10 | 10 | ||
22 | 22 | ||
+ | </code> |