TY - JOUR
T1 - The 6-31B(d) basis set and the BMC-QCISD and BMC-CCSD multicoefficient correlation methods
AU - Lynch, Benjamin J.
AU - Zhao, Yan
AU - Truhlar, Donald G.
PY - 2005/3/3
Y1 - 2005/3/3
N2 - Three new multicoefficient correlation methods (MCCMs) called BMC-QCISD, BMC-CCSD, and BMC-CCSD-C are optimized against 274 data that include atomization energies, electron affinities, ionization potentials, and reaction barrier heights. A new basis set called 6-31B(d) is developed and used as part of the new methods. BMC-QCISD has mean unsigned errors in calculating atomization energies per bond and barrier heights of 0.49 and 0.80 kcal/mol, respectively. BMC-CCSD has mean unsigned errors of 0.42 and 0.71 kcal/mol for the same two quantities. BMC-CCSD-C is an equally effective variant of BMC-CCSD that employs Cartesian rather than spherical harmonic basis sets. The mean unsigned error of BMC-CCSD or BMC-CCSD-C for atomization energies, barrier heights, ionization potentials, and electron affinities is 22% lower than G3SX(MP2) at an order of magnitude less cost for gradients for molecules with 9-13 atoms, and it scales better (N 6 vs N 7 where N is the number of atoms) when the size of the molecule is increased.
AB - Three new multicoefficient correlation methods (MCCMs) called BMC-QCISD, BMC-CCSD, and BMC-CCSD-C are optimized against 274 data that include atomization energies, electron affinities, ionization potentials, and reaction barrier heights. A new basis set called 6-31B(d) is developed and used as part of the new methods. BMC-QCISD has mean unsigned errors in calculating atomization energies per bond and barrier heights of 0.49 and 0.80 kcal/mol, respectively. BMC-CCSD has mean unsigned errors of 0.42 and 0.71 kcal/mol for the same two quantities. BMC-CCSD-C is an equally effective variant of BMC-CCSD that employs Cartesian rather than spherical harmonic basis sets. The mean unsigned error of BMC-CCSD or BMC-CCSD-C for atomization energies, barrier heights, ionization potentials, and electron affinities is 22% lower than G3SX(MP2) at an order of magnitude less cost for gradients for molecules with 9-13 atoms, and it scales better (N 6 vs N 7 where N is the number of atoms) when the size of the molecule is increased.
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U2 - 10.1021/jp045847m
DO - 10.1021/jp045847m
M3 - Article
C2 - 16833489
AN - SCOPUS:14844366310
SN - 1089-5639
VL - 109
SP - 1643
EP - 1649
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
IS - 8
ER -