✦ LIBER ✦

Convergence of multipole expanded intermolecular interaction energies for Gaussian-type-function and Slater-type-function basis sets

✍ Scribed by Georg Jansen

Book ID: 105886892
Publisher: Springer
Year: 2000
Tongue: English
Weight: 147 KB
Volume: 104
Category: Article
ISSN: 1432-2234
DOI: 10.1007/s002140000178

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

On the convergence of the Hartree-Fock e

On the convergence of the Hartree-Fock energy for negative ions using systematically constructed basis sets of primitive Gaussian-type functions

✍ A.S. Shalabi; S. Wilson 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 444 KB

Density functional study for stacking en

Density functional study for stacking energy of cytosine dimer: Ab initio MO calculations based on Slater-type basis set

✍ Noriyuki Kurita; Masahiro Araki; Kenji Nakao; Kinya Kobayashi 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 416 KB 👁 1 views

To clarify the efficiency of the molecular orbital (MO) method based on the density functional theory (DFT) for describing the stacking properties of DNA bases, we have investigated the stacking energy of the cytosine dimer by using the Gaussian programs and our developed MO program based on DFT and

Augmenting basis set for time-dependent

Augmenting basis set for time-dependent density functional theory calculation of excitation energies: Slater-type orbitals for hydrogen to krypton

✍ Chong *, D.P. 📂 Article 📅 2005 🏛 Taylor and Francis Group 🌐 English ⚖ 162 KB

Converged Hartree-Fock and electron corr

Converged Hartree-Fock and electron correlation calculations using systematically constructed basis sets of primitive Gaussian type functions of s-symmetry

✍ A. S. Shalabi 📂 Article 📅 1996 🏛 John Wiley and Sons ⚖ 203 KB

Efficiency of the MO method using a Slat

Efficiency of the MO method using a Slater-type basis set and non-local density functional formalism for describing DNA base stacking energy

✍ Noriyuki Kurita; Masahiro Araki; Kenji Nakao; Kinya Kobayashi 📂 Article 📅 1999 🏛 Elsevier Science 🌐 English ⚖ 200 KB

Optimization of Gaussian-type basis sets

Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation

✍ Godbout, Nathalie; Salahub, Dennis R.; Andzelm, Jan; Wimmer, Erich 📂 Article 📅 1992 🏛 NRC Research Press 🌐 French ⚖ 816 KB