basis sets for relativistic NESC

Clicked A Few Times

2:45:09 PM PDT - Fri, Oct 15th 2010
Hi, According to NWChem's manual, three basis sets (FW, large component, and small component) are needed for the 1e approximation of NESC and two basis sets (large and small components) are needed for the 2e approximation. However, in Dyall and Faegri's book "Introduction to Relativistic Quantum Chemistry" (Oxford, 2007), it's said there are two sets of contraction coefficients for the 1e NESC and three for 2e NESC (pp.393), being in conflict with the manual. Which one is right? Thanks.

Forum Vet

5:03:22 PM PDT - Thu, Oct 28th 2010
Quote:Zork Oct 15th 9:45 pm Hi, According to NWChem's manual, three basis sets (FW, large component, and small component) are needed for the 1e approximation of NESC and two basis sets (large and small components) are needed for the 2e approximation. However, in Dyall and Faegri's book "Introduction to Relativistic Quantum Chemistry" (Oxford, 2007), it's said there are two sets of contraction coefficients for the 1e NESC and three for 2e NESC (pp.393), being in conflict with the manual. Which one is right? Thanks. I believe the NWChem version is correct. See the input deck examples for details. Bert