Spin-orbit configuration interaction

First-order spin-orbit energy corrections A (SO) are included in the G2 energies for the third row including 2P and 3P atoms and 2n molecules. Values for the these corrections are obtained from spin-orbit configuration interaction calculations.88 91... 

Comparison of Spin—Orbit Configuration Interaction Methods Employing Relativistic Effective Core Potentials for the Calculation of Zero-Field Splittings of Heavy Atoms with a 2P° Ground State. 

Spin-Orbit Configuration Interaction Energies Applied to the Ground and Excited Electronic States of Thallium Hydride. 

Ab Initio Spin-Free-State-Shifted Spin-Orbit Configuration Interaction Calculations on Singly Ionized Iridium. 

Relativistic and electron correlation effects play an important role in the electronic structure of molecules containing heavy elements (main group elements, transition metals, lanthanide and actinide complexes). It is therefore mandatory to account for them in quantum mechanical methods used in theoretical chemistry, when investigating for instance the properties of heavy atoms and molecules in their excited electronic states. In this chapter we introduce the present state-of-the-art ab initio spin-orbit configuration interaction methods for relativistic electronic structure calculations. These include the various types of relativistic effective core potentials in the scalar relativistic approximation, and several methods to treat electron correlation effects and spin-orbit coupling. We discuss a selection of recent applications on the spectroscopy of gas-phase molecules and on embedded molecules in a crystal enviromnent to outline the degree of maturity of quantum chemistry methods. This also illustrates the necessity for a strong interplay between theory and experiment. 

SOCI spin-orbit configuration interaction SOFT second-order perturbation theory SOREP spin-orbit relativistic effective potential TD-DFT time dependent density functional theory ZORA zero-order regular approximation... 

Massively parallel spin-orbit configuration interaction... 

Abstract An implementation of a massively parallel spin-orbit configuration interaction (PSOCI) method is described. This is an extension of a conventional Cl method that explicitly includes one-electron spin-orbit operators and certain scalar relativistic effects extracted from relativistic effective core potentials. The performance of the PSOCI code is analyzed on several large-scale computing platforms. 

Sj0voU M, Giopen O, Olsen J (1997) A determinantal approach to spin-orbit configuration interaction. Theor Chem Acc 97(l) 301-312.doi 10.1007/s002140050265... 

BrozeU SR (1999) Spin-orbit configuration interaction calculations of actinide and lantheuiide systems. Ph.D. dissertation. The Ohio State University... 

Roostaei B, Ermler WC (2012) Electric dipole transition moments and permanent dipole moments for spin-orbit configuration interaction wave functions. Comput Phys Commun 183(3) 594-599... 

Mechanisms of f-f hypersensitive transition intensities of lanthanide trihalide molecules a spin-orbit configuration interaction study... 

Keywords f-f transition Multi-reference spin-orbit configuration interaction (MRSOCI) method Transition dipole moment Judd-Ofelt theory Dynamic-coupling model Charge transfer... 

R. J. Buenker, A. B. Alekseyev, H.-P. Liebermarm, R. Lingott, G. Hirsch. Comparison of spin-orbit configuration interaction methods employing relativistic... 

F. Rakowitz, C. M. Marian. An extrapolation scheme for the spin-orbit configuration interaction energies applied to the groimd and exdted electronic states of thallium hydride. Chem. Phys., 225 (1997) 223-238. 

A, 104, 2999 (2000). Spin-Orbit Configuration Interaction Calculation of the Potential... 

SPIN-ORBIT CONFIGURATION INTERACTION METHODS with the one-electron and two-electron operators defined by... 

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