Assessment of CCSD(T)-F12 Approximations and Basis Sets for

Accuracy Assessment of Auxiliary Basis Sets from Cholesky

May 4, 2009 - Abstract: The accuracy of auxiliary basis sets derived by Cholesky decompositions of the ... and dipole moments of a large test set of molecules.

Accuracy Assessment of Auxiliary Basis Sets from Cholesky

May 4, 2009 - Department of Theoretical Chemistry, Chemical Center, UniVersity of Lund, P.O. Box. 124 S-221 00 Lund, Sweden, and Department of Physical ...

Molecular Basis Sets

Molecular Basis Sets

Systematically Convergent Correlation Consistent Basis Sets for

Oct 6, 2007 - Dorra KhiriIvan ÄernuÅ¡Ã¡kFlorent Louis ..... III , Myrna H. Matus , Minh Tho Nguyen , Kirk A. Peterson , Joseph S. Francisco and David A. Dixon.

Evaluation of Density Functionals and Basis Sets for Carbohydrates

Department of Inorganic and Analytical Chemistry, Budapest University of Technology, Szent GellÃ©rt tÃ©r 4, Budapest, H-1521 Hungary, Southern Regional Research Center, U.S. Department of Agriculture, 1100 Robert E. Lee Boulevard, New Orleans, Louisi

Small and Efficient Basis Sets for the Evaluation of Accurate

Oct 15, 2014 - Institute of Physics, Faculty of Physics, Astronomy and Informatics, ... Department of Applied Mathematics and Computer Science, ... (J. Comput. Chem. 2005, 26, 145; Collect. Czech. Chem. Commun. 1988 ...... (Institute of Organic Chemi

Mixed RampâGaussian Basis Sets

Sep 17, 2014 - Page 1 ... By performing self-consistent HartreeâFock calculations, we show that the thermochemical ... However, although a strongly rank- reduced ... Linnett,40â43 Lo et al.,44 Bugaets and Zhogolev,45 and Colle et al.46 have ... r

Mixed RampâGaussian Basis Sets

Sep 17, 2014 - r = 0 (see Figure 1), which allows them to capture the behavior of molecular orbitals ..... 12. 1. 3/4. (36). 5.3. Computational Considerations. Our approach to ..... C2H4. â78.00806. +0.03866. 0.65328. +0.00029. C2H6. â79.19814. +


Mar 4, 2009 - Transferable Atom-Centered Potentials for the Correction of Basis Set Incompleteness Errors in Density-Functional Theory. A. Otero-de-la-Roza ...


Mar 4, 2009 - GÃ¡bor I. Csonka,*,â Alfred D. French,â¡ Glenn P. Johnson,â¡ and Carlos A. ... New Orleans, Louisiana 70124, and Departamento de QuÄ±mica.

Assessment of CCSD(T)-F12 Approximations and Basis Sets for

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