期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 10, 期 15, 页码 4170-4176出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.9b01641
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资金
- U.S. Department of Energy, Office of Basic Energy Science, and Office of Advanced Scientific Computing Research through the SciDAC program
We develop and test methods that include second- and third-order perturbation theory (MP3) using orbitals obtained from regularized orbital-optimized second-order perturbation theory, kappa-OOMP2, denoted as MP3:kappa-OOMP2. Testing MP3:kappa-OOMP2 shows RMS errors that are 1.7-5 times smaller than those of MP3 across 7 data sets. To do still better, empirical training of the scaling factors for the second- and third-order correlation energies and the regularization parameter on one of those data sets led to an unregularized scaled (c(2) = 1.0; c(3) = 0.8) denoted as MP2.8:kappa-OOMP2. MP2.8:kappa-OOMP2 yields significant additional improvement over MP3:kappa-OOMP2 in 4 of 6 test data sets on thermochemistry, kinetics, and noncovalent interactions. Remarkably, these two methods outperform coupled cluster with singles and doubles in 5 of the 7 data sets considered, at greatly reduced cost (no O(N-6) iterations).
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