Hi everyone, I would like to know how to plot the Electrostatic Molecular Potential from calculations using GAMESS family (GAMESS, PC GAMESS, WinGAMESS).
I read the GAMESS documentation and there is a group ($ELPOT) to calculate the electrostatic potential. In the output I have info about the total Mulliken and Lowdin atomic populations and charges and info about the electrostatic calculation (the $NPRINT was set equal 9 to get the maximum output possible). When I load the GAMESS output file in JMol and try to plot the MEP (using "isosurface MEP" command) I get the error: "No partial charges were read from the file...". Questions: 1-) How to setup GAMESS in order to let JMol plot the MEP? 2-) Is there a way to create a file similar that obtained with MOPAC2007 (using GRAPHF keyword) with all the information about MO, MEP, etc? My JMol version is 11.5.38 Regards, Hatuey ------------------------------------------------------------------------- This SF.net email is sponsored by: Microsoft Defy all challenges. Microsoft(R) Visual Studio 2008. http://clk.atdmt.com/MRT/go/vse0120000070mrt/direct/01/ _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
