| 7:45:34 PM PST - Sun, Jan 26th 2014 |
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Hello,
Could someone show me a simple example of a NWChem input file to calculate Electrostatic Potential Maps, and
Molecular Orbital, or give me suggestions to achieve calculations wich allow me to visualize them? In addition,
how could I visualize that kind of output files? I already installed ECCE but I didn't get it to work properly (the viewer
has some error; I can see my molecule only when I rotate it).
I also want to know how to visualize the change in geometry whan optimizing using ECCE, but I couldn't do it though
I add the line "ecce_print file.out" to the NWChem input file.
I'd like to know about other free software to do this kind of calculations. I'm running in Ubuntu 12.04.
Thanks in advance...
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