| 9:00:28 AM PDT - Tue, Apr 30th 2013 |
|
Depends on the relativistic approximation you want to use. For the Douglas-Kroll approximation various basis sets are included in NWChem already. The upcoming release version will have also basis sets for ZORA. Dyall's basis sets in NWChem are for the NESC approximation. Ken Dyall also generated basis sets for the fully relativistic Dirac Hamiltonian, not available in NWChem, which you probably could use in an uncontracted manner.
With any contracted basis sets, the contractions are tuned for the relativistic approximation used.
Bert
|