The description of N2 and F2 potential energy surfaces using multireference coupled cluster theory

Keywords

Coupled cluster, Multireference configuration interaction, Diatomic molecule, Perturbation theory (quantum mechanics), Potential energy

References

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Cited by

• Towards an accurate theoretical description of surface processesJiří Klimeš — 2011
• Restoring the size consistency of multireference configuration interactions through class dressings: applications to ground and excited states.Ignasi Puigdellívol Aguadé — 2008
• Charge transport, configuration interaction and Rydberg states under density functional theoryChiao-Lun Cheng — 2008
• Application of improved virtual orbital based multireference methods to N2, LiF, and C4H6 systems.Sudip Chattopadhyay, Rajat K. Chaudhuri, Uttam Sinha Mahapatra — 2008
• The convergence of the Møller-Plesset series in molecular properties of diatomic group 13 compounds: Comparison between HF, MP and QCISD(T) calculations of MH and MF (M=B, A1, Ga, In, T1)Peter Schwerdtfeger, Josef Ischtwan — 1994
• Theoretical study of the recently observed 3Πg state of the F2 moleculeTakeo Sakai, Kiyoshi Tanaka, A. Murakami — 1988
• An adaptive coupled-cluster theory: @CC approach.Dmitry I. Lyakh, Rodney J. Bartlett — 2010
• An ab initio study of He–F2, Ne–F2, and Ar–F2 van der Waals complexesKenneth W. Chan, Trevor D. Power, Jaran Jai-nhuknan — 1999
• Molecular applications of state-specific multireference perturbation theory to HF, H2O, H2S, C2, and N2 molecules.Uttam Sinha Mahapatra, Sudip Chattopadhyay, Rajat K. Chaudhuri — 2008
• A pair‐excitation MCSCF calculation based on CNDO/INDO approximation IShigekazu Kumakura, Satoshi Shiraishi, Masaru Izawa — 1992
• Role of triplet states in geminal-based perturbation theoryPéter R. Śurján, Péter Jeszenszki, Ágnes Szabados — 2015
• Highly correlated single reference studies of the O3 potential surface. Dissociation and atomization energiesJohn F. Stanton, Rodney J. Bartlett, David H. Magers — 1989
• Reduced multireference coupled cluster method: Ro-vibrational spectra of N2Xiangzhu Li, Josef Paldus — 2000
• Perturbative triples corrections in state-specific multireference coupled cluster theory.Francesco A. Evangelista, Eric Prochnow, Jürgen Gauß — 2010
• Multi-reference coupled-cluster methods for ionization potentials with partial inclusion of triple excitationsSourav Pal, Magnus Rittby, Rodney J. Bartlett — 1989
• An explicitly spin-free compact open-shell coupled cluster theory using a multireference combinatoric exponential ansatz: formal development and pilot applications.Dipayan Datta, Debashis Mukherjee — 2009
• Multireference state-specific coupled-cluster methods. State-of-the-art and perspectives.Vladimir V. Ivanov, Dmitry I. Lyakh, Ludwik Adamowicz — 2009
• Critical comparison of single-reference and multireference coupled-cluster methods: Geometry, harmonic frequencies, and excitation energies of N2O2Motoi Tobita, S. Ajith Perera, Monika Musiał — 2003
• The unitary coupled-cluster approach and molecular properties. Applications of the UCC(4) methodJohn D. W. Watts, Gary W. Trucks, Rodney J. Bartlett — 1989
• Geometric and electronic structure of ground and excited states of groupVA diatomics. A theoretical LCGTO-MP-LSD studyMarirosa Toscano, Nino Russo — 1992

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