MOPAC interface

Difference between revisions from 2011/12/13 13:11 and 2011/11/14 14:17.
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