✦ LIBER ✦

Effect of the basis set on the computation of molecular polarization

✍ Scribed by Alkorta, Ibon; Villar, Hugo O.; Perez, Juan J.

Book ID: 111674093
Publisher: American Chemical Society
Year: 1993
Tongue: English
Weight: 706 KB
Volume: 97
Category: Article
ISSN: 0022-3654
DOI: 10.1021/j100138a008

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Analysis of the basis set and correlatio

Analysis of the basis set and correlation effects on the computation of molecular polarizabilities using molecular polarization maps

✍ Lurdes Roset; Jaime Rubio-Martinez; Juan J. Perez 📂 Article 📅 2009 🏛 Springer 🌐 English ⚖ 452 KB

Basis-set effects on computed acid-base

Basis-set effects on computed acid-base interaction energies using the Dunning correlation-consistent polarized split-valence basis sets

✍ Janet E. Del Bene; Isaiah Shavitt 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 934 KB

Reduced-size polarized basis sets for ca

Reduced-size polarized basis sets for calculations of molecular electric properties. I. The basis set generation

✍ Zuzana Benkova; Andrzej J. Sadlej; Roma E. Oakes; Steven E. J. Bell 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 105 KB 👁 1 views

## Abstract Following the recent studies of basis sets explicitly dependent on oscillatory external electric field we have investigated the possibility of some further truncation of the so‐called polarized basis sets without any major deterioration of the computed data for molecular dipole moments,

On the use of mixed basis sets to comput

On the use of mixed basis sets to compute accurate molecular electrostatic potentials

✍ M. Orozco; F.J. Luque 📂 Article 📅 1989 🏛 Elsevier Science 🌐 English ⚖ 456 KB

A procedure for computing molecular electrostatic potentials (MEPs) at low computational cost is tested, Analysis of MEPs derived from SCF wavefunctions computed using STO-3G, 6-3 1G and 6-3 1 G\* basis sets reveals the marked influence of the basis set on the well depth and the location of minima.

Approximations in the computation of mol

Approximations in the computation of molecular polarization maps

✍ I. Alkorta; J. J. Perez 📂 Article 📅 1995 🏛 John Wiley and Sons ⚖ 374 KB

Polarization consistent basis sets. II.

Polarization consistent basis sets. II. Estimating the Kohn–Sham basis set limit

✍ Jensen, Frank 📂 Article 📅 2002 🏛 American Institute of Physics 🌐 English ⚖ 306 KB