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• W2000770615 abstract "We present a library of Gaussian basis sets that has been specifically optimized to perform accurate molecular calculations based on density functional theory. It targets a wide range of chemical environments, including the gas phase, interfaces, and the condensed phase. These generally contracted basis sets, which include diffuse primitives, are obtained minimizing a linear combination of the total energy and the condition number of the overlap matrix for a set of molecules with respect to the exponents and contraction coefficients of the full basis. Typically, for a given accuracy in the total energy, significantly fewer basis functions are needed in this scheme than in the usual split valence scheme, leading to a speedup for systems where the computational cost is dominated by diagonalization. More importantly, binding energies of hydrogen bonded complexes are of similar quality as the ones obtained with augmented basis sets, i.e., have a small (down to 0.2kcal∕mol) basis set superposition error, and the monomers have dipoles within 0.1D of the basis set limit. However, contrary to typical augmented basis sets, there are no near linear dependencies in the basis, so that the overlap matrix is always well conditioned, also, in the condensed phase. The basis can therefore be used in first principles molecular dynamics simulations and is well suited for linear scaling calculations." @default.
• W2000770615 created "2016-06-24" @default.
• W2000770615 creator A5045830246 @default.
• W2000770615 creator A5046896923 @default.
• W2000770615 date "2007-09-18" @default.
• W2000770615 modified "2023-10-14" @default.
• W2000770615 title "Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases" @default.
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• W2000770615 doi "https://doi.org/10.1063/1.2770708" @default.
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