✦ LIBER ✦

Gaussian basis sets for molecular applications

✍ Scribed by Hill, J. Grant

Book ID: 118766746
Publisher: John Wiley and Sons
Year: 2012
Tongue: English
Weight: 449 KB
Volume: 113
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.24355

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📜 SIMILAR VOLUMES

Distributed basis sets of s-type Gaussia

Distributed basis sets of s-type Gaussian functions for molecular electronic structure calculations: Applications of the Gaussian cell model to one-electron polycentric linear molecular systems

✍ S. Wilson 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 799 KB

## I A particular formulation of the distributed Gaussian basis-set approach, the extended Gaussian cell model, is applied to the simplest polycentric molecule, the linear H:+ ion. Calculations of the total energy using two extensions of the original Gaussian cell model are described and results a

Gaussian basis set of double zeta qualit

Gaussian basis set of double zeta quality for atoms K through Kr: Application in DFT calculations of molecular properties

✍ G. G. Camiletti; S. F. Machado; F. E. Jorge 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 117 KB

## Abstract Contracted basis sets of double zeta (DZ) quality for the atoms from K to Kr are presented. They were determined from fully optimized basis sets of primitive Gaussian‐type functions generated in atomic Hartree‐Fock calculations. Sets of Gaussian polarization functions optimized at the M

Gaussian basis sets of quadruple zeta qu

Gaussian basis sets of quadruple zeta quality for potassium through xenon: application in CCSD(T) atomic and molecular property calculations

✍ G. A. Ceolin, R. C. de Berrêdo, F. E. Jorge 📂 Article 📅 2013 🏛 Springer 🌐 English ⚖ 302 KB

Augmented Gaussian basis sets for the el

Augmented Gaussian basis sets for the elements K, Sc–Kr, Rb, and Y–Xe: Application in HF, MP2, and DFT calculations of molecular electric properties

✍ Martins, L.S.C.; de Souza, F.A.L.; Ceolin, G.A.; Jorge, F.E.; de Berrêdo, R.C.; 📂 Article 📅 2013 🏛 Elsevier 🌐 English ⚖ 370 KB

Uniform quality gaussian basis sets for

Uniform quality gaussian basis sets for molecular calculations. III. Charge optimized basis sets

✍ R. A. Poirier; R. Daudel; I. G. Csizmadia 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 657 KB

## Abstract Gradient optimized constrained (2__s__ ≠ 2__p__) and unconstrained (2__s__ ≠ 2__p__) Gaussian 3G basis sets are reported for the first‐row atoms and ions __X__^__O__^, for __Q__ = −2 to +4. Analytic equations have been fitted to the logarithm of the exponents as a function of the nuclea

Molecular integrals over generalized gau

Molecular integrals over generalized gaussian basis sets

✍ P. Th. Van Duijnen 📂 Article 📅 1974 🏛 John Wiley and Sons 🌐 English ⚖ 432 KB

## Abstract A method is given for obtaining the common molecular integrals over generalized gaussian functions: The present algorithms are expected to be more efficient than those given in earlier work by the same author.