【摘 要】
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In this talk some advances in ab initio valence bond methods are presented.Firstly,the n-body reduced density matrix(RDM)approach for nonorthogonal orbitals
【机 构】
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TheStateKeyLaboratoryofPhysicalChemistryofSolidSurfaces,FujianProvincialKeyLaboratoryofTheoreticalan
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In this talk some advances in ab initio valence bond methods are presented.Firstly,the n-body reduced density matrix(RDM)approach for nonorthogonal orbitals and their applications to ab initio valence bond(VB)methods are reviewed.A more generalized Wicks theorem is proved,which is an extension of generalized Wicks theorem to the case of nonorthogonal basis set and to the products of any number of reduced density operators.Using tensor analysis tool for nonorthogonal basis functions,Hamiltonian matrix elements between internally contracted VB wave functions are explicitly expressed in terms of tensor contractions of electronic integrals and n-body RDMs of the reference VBSCF wave function.An automatic formula/code generator(AFCG)for nonorthogonal orbital-based many-electronic theory will be developed.By using AFCG,a new Hessian-based algorithm for VBSCF method is implemented.Furthermore,VB methods,including VBSCF,BOVB,and Monte Carlo levels are applied to the ground state and first singlet excited states of ethylene.
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