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 | Tagged , , , , | Comments Off on Pseudopotentials in Spartan'10