✦ LIBER ✦

CNDO calculation of polarizabilities including polarization functions in the basis set

✍ Scribed by E. Nørby Svendsen; T. Stroyer-Hansen

Publisher: John Wiley and Sons
Year: 1978
Tongue: English
Weight: 208 KB
Volume: 13
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560130209

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

Electric polarizabilities are calculated by solving the first‐ and second‐order perturbation equations through a variational procedure. Satisfactory numerical results are obtained for a number of molecules using the CNDO approximation with an extended basis set.

📜 SIMILAR VOLUMES

An augmented effective core potential ba

An augmented effective core potential basis set for the calculation of molecular polarizabilities

✍ Nicholas P. Labello; Antonio M. Ferreira; Henry A. Kurtz 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 90 KB

## Abstract Calculations of molecular polarizabilities require basis sets capable of accurately describing the responses of the electrons to an external perturbation. Unfortunately, basis sets that yield suitable quantitative results have traditionally been all‐electron sets with large numbers of p

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,

Electrically polarized valence basis set

Electrically polarized valence basis sets for the SBKJC effective core potential developed for calculations of dynamic polarizabilities and Raman intensities

✍ Luciano N. Vidal; Pedro A. M. Vazquez 📂 Article 📅 2012 🏛 Springer 🌐 English ⚖ 355 KB

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

Geometry optimization calculations in mo

Geometry optimization calculations in molecules containing second row atoms with various polarization function basis sets

✍ N.R. Carlsen 📂 Article 📅 1977 🏛 Elsevier Science 🌐 English ⚖ 673 KB

Ab initio MO geometry optimization studies on a number of molecules containing second-row atok using various palariiation basis sets are presented. In particular the use of gaussian bond functions is shown to be a good substitute for the more conventional (and expensive) atomcentred d functions. Mol

Structures of PhX (X  O and N). Importa

Structures of PhX (X  O and N). Importance of polarization functions in the basis set

✍ Ruifeng Liu; Xuefeng Zhou 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 375 KB

The structures of the ground state phenoxy radical and phenylnitrene were calculated by the UNO-CAS method and compared with CAS-SCF results. The two methods produce almost identical structures which arc very sensitive to polarization functions in the basis sets. On going from the 3-2 1G to the 6-31