Center for Theoretical Chemical Physics Laboratory of Molecular Catalysis mnovative Material Ref:Abrams,M.L.PhD Thesis,General-Order Single-Reference and Multi-Reference Methods in Quantum Chemistry,2005 BH,CH+,NH,OH+,HF,C2 Table 10:Absolute average error of the molecular test set.a Method Te We WeTe Be De Qe De FCI/DZP 0.011 1.6 7.3 2.2 5.1 2.67.7 FCI/6-31G**(5d) 0.006 1.2 8.0 1.3 2.1 4.47.8 FCL/6-31G** 0.006 1.1 7.3 1.2 2.0 4.6 7.7 FCI/cc-pVDZ 0.015 1.3 3.9 2.9 6.3 2.6 9.6 FCI/cc-pVDZ(6d) 0.014 1.3 4.2 2.8 6.3 2.8 9.6 FCI/WMR-ANO 0.022 2.2 6.9 4.3 6.7 3.1 9.0 FCI/DZP-NO 0.003 0.7 2.7 0.6 0.7 3.4 4.5 a Error in bond lengths are in A and all other quantities are in % 李 振华 2013/10/14 What Theory Can Do 10李 振 华 制 2013/10/14 What Theory Can Do 10 造 Ref: Abrams, M. L. PhD Thesis, General-Order Single-Reference and Multi-Reference Methods in Quantum Chemistry, 2005  BH, CH+ , NH, OH+ , HF, C2