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Tailored Coupled Cluster Theory in Varying Correlation Regimes
Maximilian Mörchen, Leon Freitag, Markus Reiher
The tailored coupled cluster (TCC) approach is a promising ansatz that preserves the simplicity of single-reference coupled cluster theory, while incorporating a multi-reference wa…
Approximate analytical gradients and nonadiabatic couplings for the state-average density matrix renormalization group self-consistent field method
Leon Freitag, Yingjin Ma, Alberto Baiardi +2
We present an approximate scheme for analytical gradients and nonadiabatic couplings for calculating state-average density matrix renormalization group self-consistent-field wavefu…
Assessing Excited State Energy Gaps with Time-Dependent Density Functional Theory on Ru(II) Complexes
Andrew J. Atkins, Francesco Talotta, Leon Freitag +2
A set of density functionals coming from different rungs on Jacob's ladder are employed to evaluate the electronic excited states of three Ru(II) complexes. While most studies on t…