Parallel Douglas-Kroll Energy and Gradients in NWChem. Estimating Scalar Relativistic Effects Using Douglas-Kroll Contracted Basis Sets.
Journal Article
·
· Journal of Chemical Physics, 114(1):48-53
A parallel implementation of the spin-free one-electron Douglas-Kroll(-Hess) Hamiltonian (DKH) in NWChem is discussed. An efficient and accurate method to calculate DKH gradients is introduced. It is shown that the use of standard (non-relativistic) contracted basis set can produce erroneous results for elements beyond the first row elements. The generation of DKH contracted cc-pVXZ (X = D, T, Q, 5) basis sets for H, He, B - Ne, Al - Ar, and Ga - Br will be discussed.
- Research Organization:
- Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 15005518
- Report Number(s):
- PNNL-SA-33269; KJ0101030
- Journal Information:
- Journal of Chemical Physics, 114(1):48-53, Journal Name: Journal of Chemical Physics, 114(1):48-53 Journal Issue: 1 Vol. 114
- Country of Publication:
- United States
- Language:
- English
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