CRYSTAL14 : A program for the ab initio investigation of crystalline solids-Reference-Cited by-同舟云学术

CRYSTAL14 : A program for the ab initio investigation of crystalline solids

Published:2014-03-11 Issue:19 Volume:114 Page:1287-1317
ISSN:0020-7608
Container-title:International Journal of Quantum Chemistry
language:en
Short-container-title:Int. J. Quantum Chem.

Author:

Dovesi Roberto¹,Orlando Roberto¹,Erba Alessandro¹,Zicovich-Wilson Claudio M.²,Civalleri Bartolomeo¹,Casassa Silvia¹,Maschio Lorenzo¹,Ferrabone Matteo¹,De La Pierre Marco¹,D'Arco Philippe³⁴,Noël Yves³⁴,Causà Mauro⁵,Rérat Michel⁶,Kirtman Bernard⁷

Affiliation:

1. Dipartimento di Chimica; Centre of Excellence NIS (Nanostructured Interfaces and Surfaces), Università di Torino; via Giuria 5 Torino I-10125 Italy

2. Facultad de Ciencias; Universidad Autónoma del Estado de Morelos; Av. Universidad, 1001, Col. Chamilpa Cuernavaca Morelos 62209 Mexico

3. Sorbonne Universités, UPMC Univ Paris 06, UMR 7193, Institut des Sciences de la Terre Paris (iSTeP); Paris F-75005 France

4. CNRS; UMR 7193, Institut des Sciences de la Terre Paris (iSTeP); Paris F-75005 France

5. Dipartimento di Ingegneria Chimica; dei Materiali e della Produzione Industriale, Università di Napoli Federico II; Napoli Italy

6. Equipe de Chimie Physique; IPREM UMR5254, Université de Pau et des Pays de l'Adour; Pau 64000 France

7. Department of Chemistry and Biochemistry; University of California; Santa Barbara California 93106

Publisher

Wiley

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Atomic and Molecular Physics, and Optics

Link

http://onlinelibrary.wiley.com/wol1/doi/10.1002/qua.24658/fullpdf

Reference182 articles.

1. On the role of symmetry in the ab initio hartree-fock linear-combination-of-atomic-orbitals treatment of periodic systems

2. On the use of symmetry-adapted crystalline orbitals in SCF-LCAO periodic calculations. I. The construction of the symmetrized orbitals

3. On the use of symmetry-adapted crystalline orbitals in SCF-LCAO periodic calculations. II. Implementation of the self-consistent-field scheme and examples

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