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papers

Publications (3)

physics.chem-ph2024

Quasi-Particle Self-Consistent $G W$ for Molecules

F. Kaplan, M. E. Harding, C. Seiler +3

We present the formalism and implementation of quasi-particle self-consistent GW (qsGW) and eigenvalue only quasi-particle self-consistent GW (evGW) adapted to standard quantum che…

physics.chem-ph2008

The empirical equilibrium structure of diacetylene

S. Thorwirth, M. E. Harding, D. Muders +1

High-level quantum-chemical calculations are reported at the MP2 and CCSD(T) levels of theory for the equilibrium structure and the harmonic and anharmonic force fields of diacetyl…

physics.chem-ph2020

Descendant of the X-ogen carrier and a "mass of 69": Infrared action spectroscopic detection of HC $_{3}$ O $^{+}$ and HC $_{3}$ S $^{+}$

S. Thorwirth, M. E. Harding, O. Asvany +6

The carbon chain ions HC $_{3}$ O $^{+}$ and HC $_{3}$ S $^{+}$ - longer variants of the famous "X-ogen" line carrier HCO $^{+}$ - have been observed for the first time using two cryogenic 22-pole…

Publications (3)

Quasi-Particle Self-Consistent GW for Molecules

The empirical equilibrium structure of diacetylene

Descendant of the X-ogen carrier and a "mass of 69": Infrared action spectroscopic detection of HC3​O+ and HC3​S+

Quasi-Particle Self-Consistent $G W$ for Molecules

Descendant of the X-ogen carrier and a "mass of 69": Infrared action spectroscopic detection of HC $_{3}$ O $^{+}$ and HC $_{3}$ S $^{+}$