| Preparing CRYSTAL03 input file
MOLDRAW is able to export an input file (.D12 extension) for
CRYSTAL03 program by
the Export label of the
toolbar and then choosing CRYSTAL03 option.
Because the implementation of this option is still in progress, many of
the features of the CRYSTAL03 input are still not provided.
At the moment, MOLDRAW simply write the unit cell parameters and the
fractional coordinates activating a TESTEGEOM run. MOLDRAW automatically check
for system dimensionality (molecule, polymer, slab or crystal) and allows the
user to provide space group information.
In the following the form for the case of brucite crystal (Mg(OH)2)) is
shown:
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|
C:\crystal03\MSSC2006\brucite_freq.mol
CRYSTAL
0
0 0
164
3.167
4.854
5
12
0.000000000000 0.000000000000
0.000000000000
8
0.333333333333 -0.333333333333
0.214295799477
8
-0.333333333333 0.333333333332
-0.214295799477
1
0.333333333333 -0.333333333333
0.412462300790
1
-0.333333333333 0.333333333332
-0.412462300790
COORPRT
TESTGEOM
ENDG
|
The Basis set, Hamiltonian and Run type dialogs
are still not active. Shift in the origin, space group symbol input and
other specific options are still not implemented.
Files prepared in this way should always be carefully checked before running
a real CRYSTAL03 calculation.
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