Development of new auxiliary basis functions of the Karlsruhe segmented contracted basis sets including diffuse basis functions (def2-SVPD, def2-TZVPPD, and def2-QVPPD) for RI-MP2 and RI-CC calculations-Reference-Cited by-同舟云学术

Development of new auxiliary basis functions of the Karlsruhe segmented contracted basis sets including diffuse basis functions (def2-SVPD, def2-TZVPPD, and def2-QVPPD) for RI-MP2 and RI-CC calculations

Published:2015 Issue:2 Volume:17 Page:1010-1017
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Hellweg Arnim¹²³,Rappoport Dmitrij⁴⁵⁶⁷

Affiliation:

1. COSMOlogic GmbH & Co. KG

2. 51379 Leverkusen

3. Germany

4. Department of Chemistry and Chemical Biology

5. Harvard University

6. Cambridge

7. USA

Abstract

Optimized auxiliary basis sets RI-post-SCF calculations are reported for the moderately diffuse def2-SVPD, def2-TZVPPD, and def2-QZVPPD basis sets.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP04286G

Reference51 articles.

1. Efficient diffuse function-augmented basis sets for anion calculations. III. The 3-21+G basis set for first-row elements, Li-F

2. Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions

3. Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon

4. Polarization consistent basis sets. III. The importance of diffuse functions

5. Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ

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