Embedded Files
If no method is specified, this will automatically do SCF calculations and plot correspondingly.
Otherwise mentioned MO, Density, and MEP are taken as False.
Discrete and range of MO can be plotted.
Keywords
MO, Density, MEMP, MO_NO, MO_F
Input file for plotting
! MP2 aug-cc-pVDZ Bohr PLOT
%plotMO TrueDensity TrueMEP Trueend
*xyz 0 1O 0.000000000000 -0.143225816552 0.000000000000H 1.638036840407 1.136548822547 -0.000000000000H -1.638036840407 1.136548822547 -0.000000000000
%plotMO TrueDensity TrueMEP Trueend
*xyz 0 1O 0.000000000000 -0.143225816552 0.000000000000H 1.638036840407 1.136548822547 -0.000000000000H -1.638036840407 1.136548822547 -0.000000000000
Output file
Following files can be generated based on user input
__.den.cube {This gives electron density}
__.mo.cube {This gives the molecular orbital occupancy}
__.pot.cube { This gives molecular electrostatic data}
These cube files can be opened and corresponding data can be visualised using interfaces like Chemcraft, Avogadro and VMD
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