| 1:00:54 PM PST - Fri, Feb 23rd 2018 |
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Hello everybody, I'm a new user of NWChem and I am trying to calculate electrostatic field potentials, electronic densities, electric fields etc. of various inorganic and organic molecules.
At the moment, I am following the following instructions from the wiki, using the sample inputs given to test out the functionality.
http://nwchemgit.github.io/index.php/Release66:Properties#Gaussian_Cube_Files
http://nwchemgit.github.io/index.php/DPLOT
Right now, my current goal is to get a visual representation of the electric field/electron charge densities etc. What would be the best way to visualize the outputs (Gaussian Cube Files) of these programs? I've tried gOpenMol, but it does not seem to be working on my current installation.
I've tried opening the files in avogadro, but I'm not 100% sure if what I am seeing includes the calculated values. They seem to be ball-and-stick models with none of the data.
Additionally, I have a few other tangentially related questions:
-For more complex molecules, is there a way to easily obtain/model the bond lengths and positions of the atoms to make creating the geometry section of the input file easier?
-Right now, my primary focus is DPLOT. For an NWChem newbie, what exactly would I need to change the input to have it calculate electron densities of more complex molecules, such as ethanol or benzene or even water?
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