✦ LIBER ✦

Inclusion of relativistic effects in variational molecular calculations

✍ Scribed by S. Katsuki; S. Huzinaga

Book ID: 107733084
Publisher: Elsevier Science
Year: 1988
Tongue: English
Weight: 484 KB
Volume: 147
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(88)80275-6

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

A variational approach to relativistic e

A variational approach to relativistic effects in LCAO calculations

✍ J. Almlöf; K. Fægri Jr.; H.H. Grelland 📂 Article 📅 1985 🏛 Elsevier Science 🌐 English ⚖ 431 KB

We suggest a simple procedure which nukes it posslblc to include relatititlc effects npproximately in variational LCAO calculations. The scheme uses a free-particle projection, and is readily apphcabIe to polyatomic systems Pilot cdlculatlons on one-electron atoms are presented, and compared with ex

Inclusion of relativistic effects in Gau

Inclusion of relativistic effects in Gaussian-basis density functional calculations for extended systems

✍ J.C Boettger; S.B Trickey 📂 Article 📅 2000 🏛 Elsevier Science 🌐 English ⚖ 133 KB

Use of the squared dirac operator in var

Use of the squared dirac operator in variational relativistic calculations

✍ H. Wallmeier; W. Kutzelnigg 📂 Article 📅 1981 🏛 Elsevier Science 🌐 English ⚖ 562 KB

Variational incorporation of negative-en

Variational incorporation of negative-energy orbitals in relativistic electronic structure calculations

✍ Carlos F. Bunge; Eugenio Ley-Koo; Rocio Jáuregui 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 210 KB 👁 1 views

Significant effects of negative-energy orbitals in molecules with light atoms have recently been observed in calculations by perturbation theory from wave functions expressed in terms of positive-energy orbitals. We give a detailed discussion of how to incorporate, through a rigorous variational the

Generalized relativistic variational cal

Generalized relativistic variational calculations for hydrogenic atoms in arbitrary magnetic fields

✍ Goldman, S. P.; Chen, Zonghua 📂 Article 📅 1991 🏛 The American Physical Society 🌐 English ⚖ 196 KB

Inclusion of relativistic effects into Z

Inclusion of relativistic effects into ZDO methods. IV. Relativistic CNDO/1

✍ Roman Boča 📂 Article 📅 1990 🏛 John Wiley and Sons 🌐 English ⚖ 471 KB

## Abstract A relativistic, four‐component version of the CNDO (complete neglect of differential overlap) method is introduced. This method spans the class of zero‐differential‐overlap approximation and it utilizes a nonempirical parametrization based on results of atomic Dirac‐Fock calculations. T