On the triplet instability in TDDFT

Overcoming Low Orbital Overlap and Triplet Instability Problems in TDDFT

(2012) Michael J. G. Peach et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Performance of the M11 and M11-L density functionals for calculations of electronic excitation energies by adiabatic time-dependent density functional theory

(2012) Roberto Peverati et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals

(2011) John S. Sears et al.   JOURNAL OF CHEMICAL PHYSICS

Influence of Triplet Instabilities in TDDFT

(2011) Michael J. G. Peach et al.   Journal of Chemical Theory and Computation

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Benchmarks of electronically excited states: Basis set effects on CASPT2 results

(2010) Mario R. Silva-Junior et al.   JOURNAL OF CHEMICAL PHYSICS

Assessment of Functionals for TD-DFT Calculations of Singlet−Triplet Transitions

(2010) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Basis set effects on coupled cluster benchmarks of electronically excited states: CC3, CCSDR(3) and CC2

(2010) Mario R. Silva-Junior et al.   MOLECULAR PHYSICS

Spin–spin coupling constants and triplet instabilities in Kohn–Sham theory

(2010) Ola B. Lutnæs et al.   MOLECULAR PHYSICS

Excitation energies in density functional theory: An evaluation and a diagnostic test

(2008) Michael J. G. Peach et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3

(2008) Marko Schreiber et al.   JOURNAL OF CHEMICAL PHYSICS