✦ LIBER ✦

Improved accuracy benchmarks of small molecules using correlation consistent basis sets

✍ Scribed by Feller, David; Peterson, Kirk A.; Ruscic, Branko

Book ID: 121580125
Publisher: Springer
Year: 2013
Tongue: English
Weight: 419 KB
Volume: 133
Category: Article
ISSN: 1432-2234
DOI: 10.1007/s00214-013-1407-z

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Improved efficiency of focal point confo

Improved efficiency of focal point conformational analysis with truncated correlation consistent basis sets

✍ Kalju Kahn; Iiris Kahn 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 226 KB

## Abstract It has been suggested that the computational cost of correlated ab initio calculations could be reduced efficiently by using truncated basis sets on hydrogen atoms (Mintz et al., J Chem Phys 2004, 121, 5629). We now explore this proposal in the context of conformational analysis of smal

High-accuracy calculation of muonic mole

High-accuracy calculation of muonic molecules using random-tempered basis sets

✍ Alexander, S.; Monkhorst, H. 📂 Article 📅 1988 🏛 The American Physical Society 🌐 English ⚖ 286 KB

Calculation of fundamental frequencies f

Calculation of fundamental frequencies for small polyatomic molecules: a comparison between correlation consistent and atomic natural orbital basis sets

✍ McCaslin, Laura; Stanton, John 📂 Article 📅 2013 🏛 Taylor and Francis Group 🌐 English ⚖ 360 KB

Systematically convergent basis sets wit

Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16–18 elements

✍ Peterson, Kirk A.; Figgen, Detlev; Goll, Erich; Stoll, Hermann; Dolg, Michael 📂 Article 📅 2003 🏛 American Institute of Physics 🌐 English ⚖ 339 KB

Accurate modeling of intermolecular forc

Accurate modeling of intermolecular forces: a systematic Møller-Plesset study of the argon dimer using correlation consistent basis sets

✍ David E. Woon 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 596 KB

The argon dimer potential energy curve has been investigated using Moller-Plesset perturbation theory through fourth-order (MP4) and the recently developed augmented correlation consistent basis sets for argon. The interaction energy has been determined using the supermolecule approach; trends in bo

Extended floating spherical Gaussian bas

Extended floating spherical Gaussian basis sets for Molecules. FSGO basis for use in advanced correlated calculations of electronic structures

✍ Ludwik Adamowicz; Rodney J. Bartlett 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 382 KB