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- Victor Lotrich, Norbert Flocke, +4 authors R. J. Bartlett
- The Journal of chemical physics
- 2008

ACES III is a newly written program in which the computationally demanding components of the computational chemistry code ACES II [J. F. Stanton et al., Int. J. Quantum Chem. 526, 879 (1992); [ACESâ€¦ (More)

- Norbert Flocke, Victor Lotrich
- Journal of Computational Chemistry
- 2008

For the new parallel implementation of electronic structure methods in ACES III (Lotrich et al., in preparation) the present state-of-the-art algorithms for the evaluation of electronic integrals andâ€¦ (More)

- Victor Lotrich, Norbert Flocke, +4 authors Ajith Perera
- ICS
- 2009

The Super Instruction Architecture (SIA) was developed to support parallel implementation of algorithms for electronic structure computational chemistry calculations. The methods are programmed in aâ€¦ (More)

- Norbert Flocke, Wuming Zhu, Steven Trickey
- The journal of physical chemistry. B
- 2005

All-electron, Gaussian basis density functional theory (DFT) total energies for alpha-quartz were generated on a substantial grid of points for eventual use in a first-principles check of calibrationâ€¦ (More)

Parallel implementation of complex computational software is a difficult task. This paper describes the Super Instruction Architecture (SIA) and its application to the implementation of algorithmsâ€¦ (More)

- Thomas F. Hughes, Norbert Flocke, Rodney J. Bartlett
- The journal of physical chemistry. A
- 2008

The natural linear-scaled coupled-cluster (NLSCC) method ( Flocke, N.; Bartlett, R. J. J. Chem. Phys. 2004, 121, 10935 ) is extended to include approximate triple excitations via a coupled-clusterâ€¦ (More)

- Norbert Flocke, Rodney J. Bartlett
- The Journal of chemical physics
- 2004

It is shown that using an appropriate localized molecular orbital (LMO) basis, one is able to calculate coupled-cluster singles and doubles (CCSD) wave functions and energies for very large systemsâ€¦ (More)

We present studies using natural bond orbitals (NBOs) as a starting point for a localized electron correlation treatment, as these kind of localized orbitals lead to CCSD results which showâ€¦ (More)

- Norbert Flocke
- The Journal of chemical physics
- 2009

In this paper it is shown that shifted Jacobi polynomials G(n)(p,q,x) can be used in connection with the Gaussian quadrature modified moment technique to greatly enhance the accuracy of evaluation ofâ€¦ (More)

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