scissor_operator
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scissor_operator [2011/12/05 10:14] prokop |
scissor_operator [2011/12/06 13:19] prokop |
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| ===== Free molecule computation ===== | ===== Free molecule computation ===== | ||
| - | As example you can use fireball.in like this | + | As example you can use fireball.in like this ( importaint is to se iwrtcdcoefs = 1 ) |
| <code> | <code> | ||
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| 6 -0.000000 0.000210 4.460464 | 6 -0.000000 0.000210 4.460464 | ||
| 8 0.000000 0.000069 6.330528 | 8 0.000000 0.000069 6.330528 | ||
| + | </code> | ||
| + | |||
| + | ===== SYSTEM computation ===== | ||
| + | |||
| + | - copy cdcoeffs.dat from molecule computation to the SYSTEM directory | ||
| + | - Set koopmans shifts for orbitals of molecule. To do this you should specify start and end atom of molecule inside the system geometry file. Ten set number of molecular orbitals (the same number as first number of molecular cdcoefs.da) to be shifted and specify shifts for each of the orbitals. | ||
| + | |||
| + | koopman_shift | ||
| + | <code> | ||
| + | 19 first_atom | ||
| + | 30 last_atom | ||
| + | 76 orbitals | ||
| + | -1.00000 | ||
| + | -1.00000 | ||
| + | -1.00000 | ||
| + | -1.00000 | ||
| + | -1.00000 | ||
| + | -1.00000 | ||
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| + | -1.00000 | ||
| + | -1.00000 | ||
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| + | -1.00000 | ||
| + | -1.00000 | ||
| + | -1.00000 | ||
| + | -1.00000 | ||
| + | -1.00000 | ||
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| + | -1.00000 | ||
| + | 1.00000 | ||
| + | 1.00000 | ||
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| + | 1.00000 | ||
| + | 1.00000 | ||
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| + | 1.00000 | ||
| + | 1.00000 | ||
| + | 1.00000 | ||
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| + | 1.00000 | ||
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| + | 1.00000 | ||
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| + | 1.00000 | ||
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| + | 1.00000 | ||
| + | 1.00000 | ||
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| + | 1.00000 | ||
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| + | 1.00000 | ||
| + | 1.00000 | ||
| + | 1.00000 | ||
| + | 1.00000 | ||
| + | 1.00000 | ||
| + | 1.00000 | ||
| + | 1.00000 | ||
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| + | 1.00000 | ||
| + | 1.00000 | ||
| + | 1.00000 | ||
| + | 1.00000 | ||
| + | </code> | ||
| + | |||
| + | then you can run computation with (igap=3), see this fireball.in as a reference | ||
| + | |||
| + | fireball.in | ||
| + | <code> | ||
| + | &OPTION | ||
| + | basisfile = answer_small.bas | ||
| + | lvsfile = cel.lvs | ||
| + | icluster = 0 | ||
| + | nstepf = 1 | ||
| + | sigmatol = 0.000001 | ||
| + | max_scf_iterations = 100 | ||
| + | dt = 0.5 | ||
| + | iqout = 0 | ||
| + | ismeagol=0 | ||
| + | ifixcharge = 0 | ||
| + | igap = 3 | ||
| + | &END | ||
| + | |||
| + | &OUTPUT | ||
| + | iwrtHSrho = 0 | ||
| + | iwrteigen = 0 | ||
| + | iwrtdos = 0 | ||
| + | &END | ||
| </code> | </code> | ||
scissor_operator.txt ยท Last modified: 2011/12/06 13:19 (external edit)
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