Multireference Coupled Cluster Study of the Oxyallyl Diradical

Publication year: 2011 Source: Chemical Physics, Available online 6 September 2011 Daniel Šimsa, Ondřej Demel, Kiran Bhaskaran-Nair, Ivan Hubač, Pavol Mach, … Adiabatic singlet-triplet gap of the oxyallyl diradical has been studied by multireference Brillouin-Wigner and Mukherjee’s coupled cluster methods (BWCC and MkCC)

Publication year: 2011 Source: Chemical Physics, Available online 6 September 2011 Daniel Šimsa, Ondřej Demel, Kiran Bhaskaran-Nair, Ivan Hubač, Pavol Mach, … Adiabatic singlet-triplet gap of the oxyallyl diradical has been studied by multireference Brillouin-Wigner and Mukherjee’s coupled cluster methods (BWCC and MkCC)

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Multireference Coupled Cluster Study of the Oxyallyl Diradical

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