Advanced

The restricted active space (RAS) state interaction approach with spin-orbit coupling

Malmqvist, Per-Åke LU ; Roos, Björn LU and Schimmelpfennig, B (2002) In Chemical Physics Letters 357(3-4). p.230-240
Abstract
A method to compute spin-orbit coupling between electronic states is presented. An effective one-electron spin-orbit Hamiltonian is used, based on atomic mean field integrals, The basic electronic states are obtained using the restricted active space (RAS) SCF method. The Hamiltonian matrix is obtained by an extension of the restricted active space state interaction (RASSI) method. Several hundred states can be included. Tests for atoms and molecules from the entire periodic system show accurate results. Computed spin-orbit effects on relative energies are normally accurate within a few percent. The method has been included in the MOLCAS-5.0 quantum chemistry software. (C) 2002 Elsevier Science B.V. All rights reserved.
Please use this url to cite or link to this publication:
author
; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Chemical Physics Letters
volume
357
issue
3-4
pages
230 - 240
publisher
Elsevier
external identifiers
  • wos:000175958700011
  • scopus:0037052580
ISSN
0009-2614
DOI
10.1016/S0009-2614(02)00498-0
language
English
LU publication?
yes
additional info
The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
id
9b9df9c0-46c7-4d2c-8724-adff88bac602 (old id 336117)
date added to LUP
2016-04-01 15:59:34
date last changed
2020-12-29 03:47:43
@article{9b9df9c0-46c7-4d2c-8724-adff88bac602,
  abstract     = {A method to compute spin-orbit coupling between electronic states is presented. An effective one-electron spin-orbit Hamiltonian is used, based on atomic mean field integrals, The basic electronic states are obtained using the restricted active space (RAS) SCF method. The Hamiltonian matrix is obtained by an extension of the restricted active space state interaction (RASSI) method. Several hundred states can be included. Tests for atoms and molecules from the entire periodic system show accurate results. Computed spin-orbit effects on relative energies are normally accurate within a few percent. The method has been included in the MOLCAS-5.0 quantum chemistry software. (C) 2002 Elsevier Science B.V. All rights reserved.},
  author       = {Malmqvist, Per-Åke and Roos, Björn and Schimmelpfennig, B},
  issn         = {0009-2614},
  language     = {eng},
  number       = {3-4},
  pages        = {230--240},
  publisher    = {Elsevier},
  series       = {Chemical Physics Letters},
  title        = {The restricted active space (RAS) state interaction approach with spin-orbit coupling},
  url          = {http://dx.doi.org/10.1016/S0009-2614(02)00498-0},
  doi          = {10.1016/S0009-2614(02)00498-0},
  volume       = {357},
  year         = {2002},
}