✦ LIBER ✦

Comment on Dunning's correlation-consistent basis sets

✍ Scribed by T. Hashimoto; K. Hirao; H. Tatewaki

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 196 KB
Volume: 243
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)00807-g

No coin nor oath required. For personal study only.

✦ Synopsis

The contraction in Dunning's correlation-consistent basis sets follows the original Raffenetti approach that uses (a) occupied SCF orbitals plus (b) uncontracted primitives. Without any loss of energy, (b) can be excluded from (a), leading to substantial savings of CPU times for integral-limited computing steps such as SCF gradient geometry searches on large to very large molecules.

📜 SIMILAR VOLUMES

Comment on “Comment on Dunning's correla

Comment on “Comment on Dunning's correlation-consistent basis sets”

✍ Ernest R. Davidson 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 244 KB

By using a general linear transformation of Dunning's contracted basis set, the contraction length can be reduced even more than noted in the Comment by Hashimoto et al. With GAUSSIAN 94, this results in a considerable savings in computer time. If one is willing to neglect small coefficients, even g

A comparison of correlation-consistent a

A comparison of correlation-consistent and Pople-type basis sets

✍ Charles W. Bauschlicher Jr.; Harry Partridge 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 461 KB

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

Comment on “Segmented contractions of re

Comment on “Segmented contractions of relativistic Gaussian basis sets”

✍ Yasuyuki Ishikawa 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 248 KB

Compatibility of correlation-consistent

Compatibility of correlation-consistent basis sets with a hybrid Hartree-Fock/density functional method

✍ Raymond, Kevin S.; Wheeler, Ralph A. 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 155 KB 👁 2 views

The present study examines the feasibility of combining the correlation-consistent basis sets developed by Dunning and coworkers with the hybrid Hartree᎐Fockrdensity functional method B3LYP. Furthermore, Ž . extrapolation to the complete basis set CBS limit minimizes errors due to the presence of an

Gaussian basis sets for use in correlate

Gaussian basis sets for use in correlated molecular calculations. VIII. Standard and augmented sextuple zeta correlation consistent basis sets for aluminum through argon

✍ Tanja Van Mourik; Thom H. Dunning Jr. 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 399 KB

Standard and augmented correlation consistent sextuple zeta cc-pV6Z . and aug-cc-pV6Z basis sets have been determined for the second-row atoms aluminum through argon. Using these sets, dissociation energies and spectroscopic constants for the ground states of HCl, PN, and P have been calculated usi