期刊
JOURNAL OF CHEMICAL PHYSICS
卷 117, 期 4, 页码 1434-1440出版社
AMER INST PHYSICS
DOI: 10.1063/1.1487829
关键词
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Fixed node diffusion Monte Carlo (FN-DMC) atomization energies are calculated for a benchmark set of 55 molecules. Using single determinant trial wave functions, comparison with experiment yields an average absolute deviation of 2.9 kcal/mol, placing this simplest form of FN-DMC roughly at the same level of accuracy as the CCSD(T)/aug-cc-pVQZ method. However, unlike perturbative wave function expansion approaches, FN-DMC is applicable to systems containing thousands of valence electrons. For the P-2 molecule, a number of possible sources of error are explored in detail. Results show that the main error is due to the fixed-node approximation and that this can be improved significantly with multireference trial wave functions.
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