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A fully direct RI-HF algorithm: Implementation, optimised auxiliary basis sets, demonstration of accuracy and efficiency
Abstract
A direct HF algorithm using the resolution of identity for Coulomb and exchange integrals (RI-HF) was implemented within the program system TURBOMOLE. A variational procedure for the optimisation of auxiliary functions is presented as well as optimised auxiliary basis sets for large basis sets up to Br. The accuracy of RI-HF energies and of MP2 energies based on RI-HF wave functions is demonstrated for a large test set of molecules. Accuracy of first order properties is documented for selected cases. The size dependency of the RI errors and the efficiency of the method are investigated for closo-boranes [BnHn]2− (n = 4–12).
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Cited by
Grimme, S., Antony, J., Ehrlich, S., & Krieg, H. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3382344 · Cited by 59,686
Effect of the damping function in dispersion corrected density functional theory
Grimme, S., Ehrlich, S., & Goerigk, L. (2011) · Journal of Computational Chemistry · doi:10.1002/jcc.21759 · Cited by 28,221
Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations
Guidon, M., Hutter, J., & VandeVondele, J. (2010) · Journal of Chemical Theory and Computation · doi:10.1021/ct1002225 · Cited by 608
Unbiased auxiliary basis sets for accurate two-electron integral approximations
Aquilante, F., Lindh, R., & Bondo Pedersen, T. (2007) · The Journal of Chemical Physics · doi:10.1063/1.2777146 · Cited by 386
Vogt-Geisse, S., Mata, R. A., & Toro-Labbé, A. (2017) · Physical Chemistry Chemical Physics · doi:10.1039/c7cp00809k · Cited by 5
Metadata
- Authors
- Weigend, F.
- Venue
- Physical Chemistry Chemical Physics
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2002-08-05
- Volume
- 4
- Issue
- 18
- Pages
- 4285-4291
- ISSN
- 1463-9076 (ISSN-L)
- 1463-9084
- OpenAlex
- W2037210960
- Cited by
- 1,437
- References
- 0
- FWCI
- 4.92
- Type
- journal article
- Language
- en
- Open access
- closed
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