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Q: How to properly compute volume bound by surface with uniform electronic density, from data in a cube file?

ksousaAs a example, I ran the following DFT single point energy calculation on NWChem, to get a cube file with electron density data for 1.1.1-Propellane (the geometry was optimized beforehand): echo start molecule title "Single Point | pbe0/aug-pcS-1/pcS-0" charge 0 memory total 2 gb geometry unit...

density-functional-theory open-source electron-density nwchem
 

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