| 8:48:32 PM PST - Thu, Mar 7th 2013 |
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| I have been considering several programs for creating electrostatic potential maps (Avogadro, Spartan, ECCE, etc.) and so far Molekel produces the best results I have seen. Despite this quality they desgined the software to maily support Gaussian .log files. From thier documentation they state that electrostatic potential maps can be calculated from molecular orbital ceofficents or read from a desity matrix. After comparing the gaussian output file and nwchem output I think the molecular orbital coefficents and eigenalues are ouputed with nwchem as they are in gaussian but in a different format. Does anyone have a script to convert this data into gaussian format? I know of openbabel however that only reads guassian log files and does not write them.
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