Restricted and unrestricted non-Hermitian Hartree-Fock: Theory, practical considerations, and applications to metastable molecular anions

Complex basis functions revisited: Implementation with applications to carbon tetrafluoride and aromatic N-containing heterocycles within the static-exchange approximation

(2015) Alec F. White et al.   JOURNAL OF CHEMICAL PHYSICS

Restricted Hartree Fock using complex-valued orbitals: A long-known but neglected tool in electronic structure theory

(2015) David W. Small et al.   JOURNAL OF CHEMICAL PHYSICS

Coupled cluster methods for autoionisation resonances

(2014) Y. Sajeev et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Complex absorbing potentials within EOM-CC family of methods: Theory, implementation, and benchmarks

(2014) Dmitry Zuev et al.   JOURNAL OF CHEMICAL PHYSICS

Assessment of Various Electronic Structure Methods for Characterizing Temporary Anion States: Application to the Ground State Anions of N2, C2H2, C2H4, and C6H6

(2014) Michael F. Falcetta et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Complex Absorbing Potential Equation-of-Motion Coupled-Cluster Method Yields Smooth and Internally Consistent Potential Energy Surfaces and Lifetimes for Molecular Resonances

(2014) Thomas-C. Jagau et al.   Journal of Physical Chemistry Letters

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

Negative ion formation through dissociative electron attachment to the group IV tetrafluorides: Carbon tetrafluoride, silicon tetrafluoride and germanium tetrafluoride

(2013) E.H. Bjarnason et al.   INTERNATIONAL JOURNAL OF MASS SPECTROMETRY

Complex-scaled equation-of-motion coupled-cluster method with single and double substitutions for autoionizing excited states: Theory, implementation, and examples

(2013) Ksenia B. Bravaya et al.   JOURNAL OF CHEMICAL PHYSICS

Stark Ionization of Atoms and Molecules within Density Functional Resonance Theory

(2013) Ask Hjorth Larsen et al.   Journal of Physical Chemistry Letters

Quantum Superposition of Target and Product States in Reactive Electron Scattering fromCF4Revealed through Velocity Slice Imaging

(2013) Frímann H. Ómarsson et al.   PHYSICAL REVIEW LETTERS

Open-system Kohn-Sham density functional theory

(2012) Yongxi Zhou et al.   JOURNAL OF CHEMICAL PHYSICS

A complex scaled multi-reference configuration interaction method to study Li and Li-like cations (Be, B, C, N, O) Auger resonances 1s2s2 2S and 1s(2s2p 3Po) 2Po

(2012) Song Bin Zhang et al.   JOURNAL OF MOLECULAR STRUCTURE

Calculating the Lifetimes of Metastable States with Complex Density Functional Theory

(2012) Yongxi Zhou et al.   Journal of Physical Chemistry Letters

Complex-scaled multireference configuration-interaction method to study Be and Be-like cations' (B, C, N, O, Mg) Auger resonances1s2s22p1,3Po

(2012) Song Bin Zhang et al.   PHYSICAL REVIEW A

Complex configuration interaction calculations of the cross section for the dissociative electron attachment process e− + F2 → F 2− → F + F− using the complex basis function method

(2011) Michael Honigmann et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Density Functional Resonance Theory of Unbound Electronic Systems

(2011) Daniel L. Whitenack et al.   PHYSICAL REVIEW LETTERS

Second-order calculation on the doublet Pi CO shape resonance

(2010) Robert A. Donnelly   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

SCF methods for excited states

(2010) Ernest R. Davidson et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Elastic Cross Sections for Electron Collisions with Molecules Relevant to Plasma Processing

(2010) J.-S. Yoon et al.   JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA

Obtaining positions and widths of scattering resonances from a complex multiconfigurational self-consistent field state using the M1method

(2009) Kousik Samanta et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Complex multireference configuration interaction calculations employing a coupled diabatic representation for the Πg2 resonance states of N2−

(2009) Michael Honigmann et al.   JOURNAL OF CHEMICAL PHYSICS

Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM)†

(2008) Andrew T. B. Gilbert et al.   JOURNAL OF PHYSICAL CHEMISTRY A