Force field of para- and metabenzyne diradicals: A multireference coupled-cluster study

Energetics of naphthynes — Performance of reduced multi-reference coupled-cluster methods for diradicals

(2009) Xiangzhu Li et al.   CANADIAN JOURNAL OF CHEMISTRY

Energetics of 1,n-didehydro-polyene diradicals and performance of reduced multireference coupled-cluster method

(2009) Xiangzhu Li et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Computation of molecular vibrational frequencies using anomalous harmoniclike potentials

(2009) Xiangzhu Li et al.   JOURNAL OF CHEMICAL PHYSICS

Accounting for the exact degeneracy and quasidegeneracy in the automerization of cyclobutadiene via multireference coupled-cluster methods

(2009) Xiangzhu Li et al.   JOURNAL OF CHEMICAL PHYSICS

On the significance of quadruply excited clusters in coupled-cluster calculations for the low-lying states of BN and C2

(2008) Xiangzhu Li et al.   CHEMICAL PHYSICS LETTERS

Coupled-cluster approach to spontaneous symmetry breaking in molecules: The linear N3 radical

(2008) Xiangzhu Li et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Full potential energy curve for N2 by the reduced multireference coupled-cluster method

(2008) Xiangzhu Li et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic structure of organic diradicals: Evaluation of the performance of coupled-cluster methods

(2008) Xiangzhu Li et al.   JOURNAL OF CHEMICAL PHYSICS

Higher excitations for an exponential multireference wavefunction Ansatz and single-reference based multireference coupled cluster Ansatz: Application to model systems H4, P4, and BeH2

(2008) Michael Hanrath   JOURNAL OF CHEMICAL PHYSICS

Triple excitations in state-specific multireference coupled cluster theory: Application of Mk-MRCCSDT and Mk-MRCCSDT-n methods to model systems

(2008) Francesco A. Evangelista et al.   JOURNAL OF CHEMICAL PHYSICS

Multireference state-specific Mukherjee’s coupled cluster method with noniterative triexcitations

(2008) Kiran Bhaskaran-Nair et al.   JOURNAL OF CHEMICAL PHYSICS

REDUCED MULTIREFERENCE COUPLED-CLUSTER METHOD AND ITS APPLICATION TO THE PYRIDYNE DIRADICALS

(2008) XIANGZHU LI et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY