TY - JOUR

T1 - Efficient diffuse basis sets for density functional theory

AU - Papajak, Ewa

AU - Truhlar, Donald G.

N1 - Copyright:
Copyright 2010 Elsevier B.V., All rights reserved.

PY - 2010/3/9

Y1 - 2010/3/9

N2 - Eliminating all but the s and p diffuse functions on the non-hydrogenic atoms and all diffuse functions on the hydrogen atoms from the aug-cc-pV(x+d)Z basis sets of Dunning and co-workers, where x ) D, T, Q, ..., yields the previously proposed minimally augmented basis sets, called maug-cc-pV(x+d)Z. Here, we present extensive and systematic tests of these basis sets for density functional calculations of chemical reaction barrier heights, hydrogen bond energies, electron affinities, ionization potentials, and atomization energies. The tests show that the maug-cc-pV(x+d)Z basis sets are as accurate as the aug-cc-pV(x+d)Z ones for density functional calculations, but the computational cost savings are a factor of about two to seven.

AB - Eliminating all but the s and p diffuse functions on the non-hydrogenic atoms and all diffuse functions on the hydrogen atoms from the aug-cc-pV(x+d)Z basis sets of Dunning and co-workers, where x ) D, T, Q, ..., yields the previously proposed minimally augmented basis sets, called maug-cc-pV(x+d)Z. Here, we present extensive and systematic tests of these basis sets for density functional calculations of chemical reaction barrier heights, hydrogen bond energies, electron affinities, ionization potentials, and atomization energies. The tests show that the maug-cc-pV(x+d)Z basis sets are as accurate as the aug-cc-pV(x+d)Z ones for density functional calculations, but the computational cost savings are a factor of about two to seven.

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U2 - 10.1021/ct900566x

DO - 10.1021/ct900566x

M3 - Article

C2 - 26613294

AN - SCOPUS:77950108019

SN - 1549-9618

VL - 6

SP - 597

EP - 601

JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

IS - 3

ER -