✦ LIBER ✦

Structure and properties of transition-metal compounds. A systematic study of basis set effects in ab initioSCF calculations

✍ Scribed by Z. Barandiaran; L. Seijo; S. Huzinaga; M. Klobukowski

Publisher: John Wiley and Sons
Year: 1986
Tongue: English
Weight: 491 KB
Volume: 29
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560290504

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Electronic structure of 3d transition me

Electronic structure of 3d transition metal compounds: systematic chemical trends and multiplet effects

✍ A. Fujimori; A.E. Bocquet; T. Saitoh; T. Mizokawa 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 867 KB

Ab initio calculations of the structure

Ab initio calculations of the structure and properties of disiloxane. The effect of electron correlation and basis set extension

✍ Micheal R. Bär; Joachim. Sauer 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 672 KB

Ab initio calculations on the SCF, MP2, CI( SD) and CPF level are presented for disiloxane. The convergence of the results is studied for a series of basis sets of increasing quality. Large basis sets including f functions are necessary to obtain reliable results for the structure and the barrier to

A systematic ab initio study of the wate

A systematic ab initio study of the water dimer in hierarchies of basis sets and correlation models

✍ Asger Halkier; Henrik Koch; Poul Jørgensen; Ove Christiansen; Ida M. Beck Nielse 📂 Article 📅 1997 🏛 Springer 🌐 English ⚖ 381 KB

Importance of electron correlation effec

Importance of electron correlation effects and basis set superposition error in calculations of interaction energies and interaction-induced electric properties in hydrogen-bonded complexes: a model study

✍ Angelika Baranowska; Berta Fernández; Andrzej J. Sadlej 📂 Article 📅 2010 🏛 Springer 🌐 English ⚖ 232 KB

CH/π Interactions Implicated in the Crys

CH/π Interactions Implicated in the Crystal Structure of Transition Metal Compounds − A Database Study

✍ Hiroko Suezawa; Takashi Yoshida; Yoji Umezawa; Sei Tsuboyama; Motohiro Nishio 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 395 KB 👁 2 views

A critical study of basis set effects an

A critical study of basis set effects and the use of approximate natural orbitals in SCF-CI calculations of molecular geometries and heats of reaction

✍ Gunnar Karlström; Bo Jönsson; Björn O. Roos; Per E. M. Siegbahn 📂 Article 📅 1978 🏛 Springer 🌐 English ⚖ 863 KB