scissor_operator
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scissor_operator [2011/12/05 10:14] prokop |
scissor_operator [2011/12/06 13:19] |
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| - | ====== Scissor operator ====== | ||
| - | (by Enrique) | ||
| - | |||
| - | Scisor operator computation is composed from 3 steps | ||
| - | - Export molecular orbitals coefficients from free standing molecule SCF by setting iwrtcdcoefs = 1 | ||
| - | - set koopmans shifts for orbitals of molecule (file koopman_shift) | ||
| - | - run SCF of molecule on electrodes with gap correction on (igap = 3) | ||
| - | |||
| - | ===== Free molecule computation ===== | ||
| - | |||
| - | As example you can use fireball.in like this | ||
| - | |||
| - | <code> | ||
| - | &OPTION | ||
| - | basisfile = freemol.bas | ||
| - | lvsfile = cel.lvs | ||
| - | icluster = 0 | ||
| - | nstepf = 1 | ||
| - | sigmatol = 0.000001 | ||
| - | max_scf_iterations = 100 | ||
| - | iqout = 0 | ||
| - | ifixcharge = 0 | ||
| - | &END | ||
| - | |||
| - | &OUTPUT | ||
| - | iwrtcdcoefs = 1 | ||
| - | &END | ||
| - | </code> | ||
| - | |||
| - | <code> | ||
| - | 12 | ||
| - | 8 -0.000000 0.006964 -0.307366 | ||
| - | 6 0.000000 -0.001848 1.561491 | ||
| - | 1 0.000000 -2.253742 1.713401 | ||
| - | 1 0.000000 2.250737 1.711678 | ||
| - | 6 0.000000 -1.242741 2.296730 | ||
| - | 6 0.000000 1.240398 2.295749 | ||
| - | 6 -0.000000 -1.240740 3.721606 | ||
| - | 6 -0.000000 1.239884 3.720292 | ||
| - | 1 -0.000000 -2.253492 4.301542 | ||
| - | 1 -0.000001 2.253787 4.299402 | ||
| - | 6 -0.000000 0.000210 4.460464 | ||
| - | 8 0.000000 0.000069 6.330528 | ||
| - | </code> | ||
scissor_operator.txt ยท Last modified: 2011/12/06 13:19 (external edit)
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