Tag Archives: basis sets

Predicting NMR shifts for organoiodine compounds in Spartan

Shift prediction for RI (and ArI and I-anything) molecules is impossible using the 6-31G*basis set because these basis functions have not been defined for iodine. Use 6-311G*.

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Pseudopotentials in Spartan'10

The Setup: Calculations dialog in Spartan'10 does not contain a checkbox for pseudopotentials, but they are there (just hidden).I tried the following experiments with M(CO)4 and B3LYP. Each produced a slightly different result.Setup: M = Ni, 6-31G* (menu). Result: All-electron… Continue reading

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