תאריך:
ה', 28/01/201010:00-14:00
תאריך:
ה', 28/01/201010:00-14:00
מיקום:
Seminar is held in Los Angeles, at 14:00 (gathering and refreshments at 13:45)
Abstract
MOPAC2009 is the most recent of the MOPAC semi-empirical molecular orbital programs, and represents the culmination of more than 28 years of work. A brief history of this research program will be presented along with some of the more recent developments. Among these are: The latest NDDO method, PM6: The status of this method, including applicability and accuracy considerations, will be described, along with some examples. The solid-state function within MOPAC: This function allows a wide range of crystalline solids to be modeled. Examples of minerals and organic and inorganic solids will be presented. The Localized Molecular Orbital method, MOZYME: A brief description of this method, and several examples illustrating the type of system that can be modeled using a PC will be given. Time permitting, the current status of the MOPAC2009 software will be outlined.
ה', 28/01/201010:00-14:00
מיקום:
Seminar is held in Los Angeles, at 14:00 (gathering and refreshments at 13:45)
Abstract
MOPAC2009 is the most recent of the MOPAC semi-empirical molecular orbital programs, and represents the culmination of more than 28 years of work. A brief history of this research program will be presented along with some of the more recent developments. Among these are: The latest NDDO method, PM6: The status of this method, including applicability and accuracy considerations, will be described, along with some examples. The solid-state function within MOPAC: This function allows a wide range of crystalline solids to be modeled. Examples of minerals and organic and inorganic solids will be presented. The Localized Molecular Orbital method, MOZYME: A brief description of this method, and several examples illustrating the type of system that can be modeled using a PC will be given. Time permitting, the current status of the MOPAC2009 software will be outlined.