Tag Archives: pseudopotentials
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
|
Tagged basis sets, LACVP, LANL2DZ, pseudopotentials, transition metals
|
Comments Off on Pseudopotentials in Spartan'10