Monthly Archives: February 2012
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 →
Posted in Spartan HowTo
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Tagged basis sets, LACVP, LANL2DZ, pseudopotentials, transition metals
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