Natural Orbitals for Wave Function Based Correlated Calculations Using a Plane Wave Basis Set-Reference-Cited by-同舟云学术

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Natural Orbitals for Wave Function Based Correlated Calculations Using a Plane Wave Basis Set

Published:2011-08-09 Issue:9 Volume:7 Page:2780-2785
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Grüneis Andreas¹,Booth George H.²,Marsman Martijn¹,Spencer James³,Alavi Ali²,Kresse Georg¹

Affiliation:

1. Faculty of Physics and Center for Computational Materials Science, University Vienna, Sensengasse 8/12, A-1090 Vienna, Austria

2. Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U.K.

3. Department of Physics and Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ, U.K.

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct200263g

Reference44 articles.

1. Orbital-invariant formulation and second-order gradient evaluation in M�ller-Plesset perturbation theory

2. Local Treatment of Electron Correlation

3. Low-order scaling local electron correlation methods. I. Linear scaling local MP2

4. A local correlation model that yields intrinsically smooth potential-energy surfaces

5. Ionization energies of water from PNO-CI calculations

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