Catalogo Articoli (Spogli Riviste)

OPAC HELP

Titolo:
Basis set choice and basis set superposition error (BSSE) in periodic Hartree-Fock calculations on molecular crystals
Autore:
Spackman, MA; Mitchell, AS;
Indirizzi:
Univ New England, Sch Phys Sci & Engn, Armidale, NSW 2351, Australia Univ New England Armidale NSW Australia 2351 rmidale, NSW 2351, Australia
Titolo Testata:
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
fascicolo: 8, volume: 3, anno: 2001,
pagine: 1518 - 1523
SICI:
1463-9076(2001)3:8<1518:BSCABS>2.0.ZU;2-N
Fonte:
ISI
Lingua:
ENG
Soggetto:
ELECTRIC-FIELD GRADIENTS; GAUSSIAN-TYPE BASIS; QUADRUPOLE COUPLING-CONSTANTS; AB-INITIO CALCULATION; RAY-DIFFRACTION DATA; ORBITAL METHODS; LATTICE CALCULATIONS; NEUTRON-DIFFRACTION; INTERMOLECULAR INTERACTIONS; ORGANIC-MOLECULES;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
59
Recensione:
Indirizzi per estratti:
Indirizzo: Spackman, MA Univ New England, Sch Phys Sci & Engn, Armidale, NSW 2351, Australia Univ New England Armidale NSW Australia 2351 2351, Australia
Citazione:
M.A. Spackman e A.S. Mitchell, "Basis set choice and basis set superposition error (BSSE) in periodic Hartree-Fock calculations on molecular crystals", PHYS CHEM P, 3(8), 2001, pp. 1518-1523

Abstract

Periodic ab initio Hartree-Fock calculations on molecular crystals using the CRYSTAL programs are increasingly common, but to date basis set choice for these calculations seems to have been dictated more by convention ratherthan an informed choice from numerous alternatives. This work compares theuse of basis sets built on 6-21G and 6-31G molecular basis sets with one double-zeta alternative. We show that the use of unmodified DZP basis sets is not only routinely possible, but results in substantially smaller basis set superposition error in the estimation of lattice energies. Through atomic calculations we demonstrate that, in part, this can be attributed to inherent deficiencies in the 6-21G and 6-31G basis sets, namely the constraining of valence s and p exponents to be equal. The analysis also sheds some light on the frequently cited but often poorly understood numerical instabilities that occur in calculations on some molecular crystals with the 6-31G basis set.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 30/03/20 alle ore 13:28:24