Posted by roland lindh on August 07, 2008 at 22:08:03:
In Reply to: A way to estimate the scalar relativistic effects? posted by Mariusz Radon on August 07, 2008 at 17:03:33:
Hi,
what you are asking for is ONLY possible in association with an uncontracted Gaussian basis set. In the contracted basis this is not possible since the contraction coefficients of the basis set is strongly dependent upon if scalar relativistoc effects are included.That is, to compare the energy for a contracted basis sets with and without the scalar relativistic effects does not make sense.
Take care,
-roland