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