On the performance of the open-shell perturbation theory

doi:10.1007/s11426-010-4199-1

CORC > 北京大学 > 化学与分子工程学院

	On the performance of the open-shell perturbation theory
	Chen FeiWu ; Wei MeiJu ; Liu WenJian
刊名	science china chemistry
	2011
关键词	open shell perturbation theory convergence bond length harmonic vibrational frequency FIELD REFERENCE FUNCTION POTENTIAL-ENERGY CURVES HARTREE-FOCK REFERENCE SIZE CONSISTENCY DIFFERENT FORMS WAVE-FUNCTIONS SPIN ORBITALS SYSTEMS 2ND-ORDER CONSTRUCTION
DOI	10.1007/s11426-010-4199-1
英文摘要	A few open-shell molecules are taken as examples in order to examine the performance of the open-shell perturbation theory for electron correlation (J Chem Theory Comput, 2009, 5: 931-936). The convergence of the perturbation series is shown to be stable for the doublet state of NH(2) at both the equilibrium and stretched geometries. The equilibrium bond lengths, and harmonic and anharmonic vibrational frequencies are calculated for NO(X (2)I ), OH(X (2)I ), CH(X (2)I ) and NH(X (2)I (-)) pound with different second-order perturbation theories at the cc-pVDZ, cc-pVTZ and cc-pVQZ levels. The ground state energies of BeF(X (2)I (+)) pound, MgH(X (2)I (+)) pound and the HCCl triplet state have also been computed with various perturbation theories and compared with configuration interaction with single and double excitations (CISD) and CISD + Davidson correction. The energy difference between the formaldehyde (H(2)CO(+)) and hydroxymethylene (HCOH(+)) radical cations has been computed. Our perturbation theory predicts correctly that H(2)CO(+) is more stable than HCOH(+). However, calculations using UMP2, CASPT2, the Z-averaged perturbation theory and restricted Moller-Plesset theory fail even to produce the correct sign of the energy difference.; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000288173200005&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; Chemistry, Multidisciplinary; SCI(E); EI; 2; ARTICLE; 3; 446-453; 54
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/240688]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Chen FeiWu,Wei MeiJu,Liu WenJian. On the performance of the open-shell perturbation theory[J]. science china chemistry,2011.
APA	Chen FeiWu,Wei MeiJu,&Liu WenJian.(2011).On the performance of the open-shell perturbation theory.science china chemistry.
MLA	Chen FeiWu,et al."On the performance of the open-shell perturbation theory".science china chemistry (2011).