OMx-D: semiempirical methods with orthogonalization and dispersion corrections. Implementation and biochemical application
نویسندگان
چکیده
منابع مشابه
OMx-D: semiempirical methods with orthogonalization and dispersion corrections. Implementation and biochemical application.
The semiempirical methods of the OMx family (orthogonalization models OM1, OM2, and OM3) are known to describe biochemical systems more accurately than standard semiempirical approaches such as AM1. We investigate the benefits of augmenting these methods with an empirical dispersion term (OMx-D) taken from recent density functional work, without modifying the standard OMx parameters. Significan...
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ژورنال
عنوان ژورنال: Physical Chemistry Chemical Physics
سال: 2008
ISSN: 1463-9076,1463-9084
DOI: 10.1039/b718795e