While using keyword Pop=ESP in the input file for running g09, the job gets terminated showing an error message. It happens only when the molecule has potassium atom in it. The error message is "GetVDW: no radius for atom 77 atomic number 19"
Use "ReadRadii" or "ReadAtRadii" keywords to specify the missing vdw radius (http://www.gaussian.com/g_tech/g_ur/k_population.htm). I am surprised that they don't have default radius for K.
Yes "ReadRadii" did work and at d end of input file oen has to inser the atomic/van der waal radii of the atom. Same is the proble while computing for atoms like Co,Ni.etc.
Can you tell me what does Electric Potential exactly mean in the output generated when prop=efg keyword in given in teh input? Thank you Hari.
Angana
Pop=ESP calculates electrostatic potentials on concentric vdw surface grids according to Merz-Kollman (MK) scheme, and fits the point charges located at the atom centers to best reproduce these electrostatic potentials. To build the surface grids, we have to specific the atomic radii of the various atoms. For more details, U. C. Singh and P. A. Kollman, “An approach to computing electrostatic charges for molecules,” J. Comp. Chem., 5 (1984) 129-45.
Dear All thank you for useful discussion,
I am new user of Gaussian, I want to plot ESP for H2O2 molecule, I have HF and MP2 optimized geometry of H2O2. When giving keyword Pop=ESP in the input file then ESP file generate separately as output file or ESP information will come additionally in .chk file. Which file will be used for visualization.
Can you more elaborate how can I generate and visualize ESP ?. I use GaussView for visualization.
Shilendra
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