The 6-31B(d) basis set and the BMC-QCISD and BMC-CCSD multicoefficient correlation methods

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Abstract

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.

Original languageEnglish (US)
Pages (from-to)1643-1649
Number of pages7
JournalJournal of Physical Chemistry A
Volume109
Issue number8
DOIs
StatePublished - Mar 3 2005

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