THE NEED FOR ADDITIONAL DIFFUSE FUNCTIONS IN CALCULATIONS ON SMALL ANIONS - THE G2(DD) APPROACH

Authors
GRONERT S
Citation
S. Gronert, THE NEED FOR ADDITIONAL DIFFUSE FUNCTIONS IN CALCULATIONS ON SMALL ANIONS - THE G2(DD) APPROACH, Chemical physics letters, 252(5-6), 1996, pp. 415-418
Citations number
16
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
252
Issue
5-6
Year of publication
1996
Pages
415 - 418
Database
ISI
SICI code
0009-2614(1996)252:5-6<415:TNFADF>2.0.ZU;2-#
Abstract
It is demonstrated that standard basis sets including a single set of diffuse functions are not adequate for calculations on small anions. A new set of diffuse sp-functions is presented and in combination with a simple additivity scheme, they provide very accurate Delta H-acid va lues for the first- and second-row non-metal hydrides. A mean absolute deviation of ca. 2 kJ/mol is observed with the greatest error being 4 kJ/mol.