✦ LIBER ✦

On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies

✍ Scribed by Feller, David; Peterson, Kirk A.; Grant Hill, J.

Book ID: 111874859
Publisher: American Institute of Physics
Year: 2011
Tongue: English
Weight: 734 KB
Volume: 135
Category: Article
ISSN: 0021-9606
DOI: 10.1063/1.3613639

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Benchmarks of improved complete basis se

Benchmarks of improved complete basis set extrapolation schemes designed for standard CCSD(T) atomization energies

✍ Feller, David 📂 Article 📅 2013 🏛 American Institute of Physics 🌐 English ⚖ 628 KB

CCSD(T) Complete Basis Set Limit Relativ

CCSD(T) Complete Basis Set Limit Relative Energies for Low-Lying Water Hexamer Structures

✍ Bates, Desiree M.; Tschumper, Gregory S. 📂 Article 📅 2009 🏛 American Chemical Society 🌐 English ⚖ 294 KB

The sensitivity of B3LYP atomization ene

The sensitivity of B3LYP atomization energies to the basis set and a comparison of basis set requirements for CCSD(T) and B3LYP

✍ Charles W. Bauschlicher Jr.; Harry Partridge 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 752 KB

The atomization energies of the 55 G2 molecules are computed using the B3LYP approach with a variety of basis sets. The 6-3 11 +G( 3df) basis set is found to yield superior results to those obtained using the augumented-correlation-consistent valence-polarized triple-zeta set. The atomization energy

An expanded calibration study of the exp

An expanded calibration study of the explicitly correlated CCSD(T)-F12b method using large basis set standard CCSD(T) atomization energies

✍ Feller, David; Peterson, Kirk A. 📂 Article 📅 2013 🏛 American Institute of Physics 🌐 English ⚖ 737 KB

Basis Set Convergence of the Post-CCSD(T

Basis Set Convergence of the Post-CCSD(T) Contribution to Noncovalent Interaction Energies

✍ Smith, Daniel G. A.; Jankowski, Piotr; Slawik, Michał; Witek, Henryk A.; Patkows 📂 Article 📅 2014 🏛 American Chemical Society 🌐 English ⚖ 738 KB

Extrapolating MP2 and CCSD explicitly co

Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets

✍ Hill, J. Grant; Peterson, Kirk A.; Knizia, Gerald; Werner, Hans-Joachim 📂 Article 📅 2009 🏛 American Institute of Physics 🌐 English ⚖ 690 KB