AFIRサンプル

Frozen atoms

Frozen atoms

An input file for a Co-carbonyl-phosphine complex is:

# MIN/ONIOM(B3LYP/6-31G*:PM6)
 
0 1
Co        -0.086496930182         -0.197881793012         -0.237801670229   H
C         -1.293169096103         -1.507567962453         -0.041177893416   H
O         -2.076275535202         -2.330665512438          0.110690280765   H
C          1.426050959935         -0.281860936144          0.712920339390   H
O          2.385070989523         -0.339947387664          1.339450453939   H
C         -0.562843822799          1.277656684376         -1.129512260852   H
O         -0.885823355421          2.224819053718         -1.690007999530   H
C         -0.342517461920          1.997630733390          1.901936460458   H
C         -0.963759235903          0.682736393299          1.453588766576   H
H          0.709046781132          1.883680013921          2.166913269846   H
H         -0.401136926510          2.762751290472          1.127285190514   H
H         -0.861388582167          2.386602705609          2.784946795567   H
H         -0.901886478083         -0.059559774625          2.248043013188   H
H         -2.016394879464          0.820420369807          1.210749081585   H
P          0.851269474434         -1.124435925577         -2.033570565120   H
Frozen Atoms
C          2.274733198800         -0.199450306379         -2.728031288090   L   H   15
H          3.042766112446         -0.103931380012         -1.962215007616   L
H          2.688559189841         -0.706197918361         -3.600187722816   L
H          1.945654168646          0.799923206253         -3.008190424624   L
C         -0.253660655083         -1.332755035476         -3.482722869982   L   H   15
H          0.277145281588         -1.777542360176         -4.324845650612   L
H         -1.091206657410         -1.969638247209         -3.202762636055   L
H         -0.646722477278         -0.359692953257         -3.773066406697   L
C          1.534406200544         -2.808847011229         -1.786264367595   L   H   15
H          0.733711786870         -3.474602137973         -1.468118517507   L
H          1.985752744613         -3.192482248306         -2.701766104109   L
H          2.283970740152         -2.775058257555         -0.997096854009   L
 

Atoms shown below the keyword Frozen Atoms are kept frozen at the initially given position throughout. This keyword is available not only with ONIOM but also with any single-layer calculations. In double-ended (2PSHS, SCW, and DS-AFIR) calculations, the Frozen Atoms keyword as well as coordinates of Frozen Atoms should be given only once below Reactant’s coordinates.

Availability
Available external software
  • Gaussian 03/09/16
  • Molpro
  • GAMESS
  • Turbomole
  • SIESTA
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Updated At:Feb. 13, 2018, 6:18 p.m.

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