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MOPAC interface
This revision is from 2011/12/13 13:11. You can Restore it.
Standalone interface to MOPAC2009 replacing the respective metainterface.
Methods
The interface supports multiple semiempirical methods implemented in MOPAC (selected by the method keyword):
- AM1
- PM3
- PM6
- RM1
- custom (specified by mopac_custom_method)
Examples
mopac_setpi keyword - define double bonds between atoms 1,2 and 5,10
mopac_setpi:
- 1;2
- 5;10
Keywords
- method
- mopac_custom_method
- mopac_d_corr - enables dispersion correction for PM6 in MOPAC
- mopac_h_corr - enables hydrogen bonding correction for PM6 in MOPAC
- mopac_keywords - adds additional keywords directly into MOPAC input
- mopac_mozyme - enables MOZYME algorithm
- mopac_setpi - manual pi bonds specification for MOZYME
- mopac_setcharge - manual charge specification for MOZYME
- start_from_previous
- use_old_results
- charge
- multiplicity
- electronic_spin