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"
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
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
Aiswarya Natarajan yes, for Cu you can use 1.40 Angstrom as vdw Radii and 1.33 as MK... but I am not sure if gaussian use pm, I think it uses Angstrom.
Others can be:
for N vdw: 1.55 MK:1.47
for O vdw: 1.52 MK:1.44
for F vdw: 1.47 MK:1.40
for Mg vdw: 1.73 MK: 1.64
for Si vdw: 2.10 MK: 1.99
for P vdw: 1.80 MK: 1.71
for S vdw: 1.80 MK: 1.71
for Cl vdw: 1.75 MK: 1.66
for K vdw: 2.75 MK: 2.61
for Ni vdw: 1.63 MK: 1.55
for Cu vdw: 1.40 MK: 1.33
for Zn vdw: 1.39 MK: 1.32
for Ga vdw: 1.87 MK: 1.78
for Se vdw: 1.90 MK: 1.80
for Br vdw: 1.85 MK: 1.76
for Kr vdw: 2.02 MK: 1.92
for Pd vdw: 1.63 MK: 1.55
for Ag vdw: 1.72 MK: 1.63
for Cd vdw: 1.58 MK: 1.50
for Sn vdw: 2.17 MK: 2.06
for Te vdw: 2.06 MK: 1.96
for Pt vdw: 1.75 MK: 1.66
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