Bode_GAMESS-Lab - GAMESS and MacMolPlt Brett M. Bode...

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Unformatted text preview: GAMESS and MacMolPlt Brett M. Bode Scalable Computing Laboratory Department of Electrical and Computer Engineering Iowa State University GAMESS and MacMolPlt This morning we discussed what GAMESS is and its capabilities. This talk will introduce the mechanical details of how to create input Fles, run GAMESS, and interpret output Fles for GAMESS. GAMESS GAMESS runs on Any Unix-based system available in the U.S. Any Linux based system Any Macintosh Windows based system using WinGAMESS or PCGAMESS Obtained from www.msg.ameslab.gov GAMESS GAMESS is a back-end program, ie no GUI. Typically it is run via a script Input is taken from a Fle (usually .inp) Output appears in .log Fle (stdout) This is intended to be human readable MO Vectors, coordinates, hessians, etc appear in .dat Fle. Can be used for restarts. IRC and DRP data and numerical hessian restart information appear in .irc Fle. These are all ASCII text. GAMESS Input fle The input fle is mostly Free-Format (ie exible spacing) except:...
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Bode_GAMESS-Lab - GAMESS and MacMolPlt Brett M. Bode...

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