✦ LIBER ✦

The local electron affinity for non-minimal basis sets

✍ Scribed by Timothy Clark

Book ID: 106240184
Publisher: Springer-Verlag
Year: 2010
Tongue: English
Weight: 550 KB
Volume: 16
Category: Article
ISSN: 1610-2940
DOI: 10.1007/s00894-009-0607-x

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Localized basis orbitals: Minimization o

Localized basis orbitals: Minimization of 2-electron integrals array and orthonormality of basis set

✍ N. A. Anikin; V. L. Bugaenko; M. V. Frash; L. Gorb; J. Leszczynski 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 144 KB

## Abstract A new scheme for deriving localized basis orbitals (LBOs) and for obtaining integral transformations from the basis orbitals (BOs) to the LBOs has been introduced. The scheme was tested at the __ab initio__ Hartree‐Fock level using the STO‐3G basis set. It has been revealed that it prov

The orbital minimization method for elec

The orbital minimization method for electronic structure calculations with finite-range atomic basis sets

✍ Corsetti, Fabiano 📂 Article 📅 2014 🏛 Elsevier Science 🌐 English ⚖ 850 KB

All-electron scalar relativistic basis s

All-electron scalar relativistic basis sets for the 6pelements

✍ Pantazis, Dimitrios A.; Neese, Frank 📂 Article 📅 2012 🏛 Springer 🌐 English ⚖ 225 KB

On the use of local basis sets for local

On the use of local basis sets for localized molecular orbitals

✍ Hermann Stoll; Gerhard Wagenblast; Heinzwerner Preuβ 📂 Article 📅 1980 🏛 Springer 🌐 English ⚖ 469 KB

Systematically convergent basis sets for

Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc–Zn

✍ Balabanov, Nikolai B.; Peterson, Kirk A. 📂 Article 📅 2005 🏛 American Institute of Physics 🌐 English ⚖ 459 KB

The one-particle green's function: The m

The one-particle green's function: The minimal basis set description of the two-electron bond

✍ Attila Szabo 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 449 KB

The ionization potential (IP), elzc:ron zffmity (EA). one-matrix and correlation energy of a two-electron chemical bond are calculated in B minimal basis set usin? one-particle, many-body Green's function theory. Results obtained using the second-order self-energy (2) and higher-order S'S proposed b