✦ LIBER ✦

Parameterization of small basis set molecular orbital calculations for bond moment determination

✍ Scribed by Bernard J. McClelland; William J. Orville-Thomas

Book ID: 119115840
Publisher: Elsevier Science
Year: 1983
Tongue: English
Weight: 365 KB
Volume: 104
Category: Article
ISSN: 0166-1280
DOI: 10.1016/0166-1280(83)80013-x

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Determination of physically justified ST

Determination of physically justified STO basis sets for molecular dipole moment and polarizability calculations

✍ A.B. Bolotin; V.V. Kuzmenko; V.V. Rossikhin; E.O. Voronkov 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 516 KB

Preparation of small atomic gaussian bas

Preparation of small atomic gaussian basis sets for molecular calculations

✍ Jan Andzelm; Elżbieta Radzio-Andzelm; Mariusz Klobukowski 📂 Article 📅 1983 🏛 Elsevier Science 🌐 English ⚖ 218 KB

Preparation of small atomic Gaussian bas

Preparation of small atomic Gaussian basis sets for molecular calculations

✍ Jan Andzelm; Elżbieta Radzio-Andzelm; Mariusz Klobukowski 📂 Article 📅 1983 🏛 Elsevier Science 🌐 English ⚖ 202 KB

Small basis sets for calculations of bar

Small basis sets for calculations of barrier heights, energies of reaction, electron affinities, geometries, and dipole moments

✍ Benjamin J. Lynch; Donald G. Truhlar 📂 Article 📅 2004 🏛 Springer 🌐 English ⚖ 212 KB

Gaussian basis sets for molecular calcul

Gaussian basis sets for molecular calculations. The representation of 3d orbitals in transition-metal atoms

✍ Hay, P. Jeffrey 📂 Article 📅 1977 🏛 American Institute of Physics 🌐 English ⚖ 883 KB

Gaussian basis sets for molecular calcul

Gaussian basis sets for molecular calculations. The representation of 3d orbitals in transition-metal atoms

✍ Hay, P. Jeffrey 📂 Article 📅 1977 🏛 American Institute of Physics 🌐 English ⚖ 883 KB

Augmented (4d) and (5d) Gaussian basis sets are presented which provide a balanced description of the 4s23dn−2, 4s3dn−1, and 3dn configurations of transition−metal atoms. When compared to accurate Hartree–Fock calculations, the (4d) and (5d) expansions in the literature, which have been optimized fo