Excited states of methylene from quantum Monte Carlo

Excited state calculations using phaseless auxiliary-field quantum Monte Carlo: Potential energy curves of low-lying C2 singlet states

(2009) Wirawan Purwanto et al.   JOURNAL OF CHEMICAL PHYSICS

A study of the fixed-node error in quantum Monte Carlo calculations of electronic transitions: The case of the singlet n→π∗ (CO) transition of the acrolein

(2009) Thomas Bouabça et al.   JOURNAL OF CHEMICAL PHYSICS

Absorption Spectrum of the Green Fluorescent Protein Chromophore: A Difficult Case for ab Initio Methods?

(2009) Claudia Filippi et al.   Journal of Chemical Theory and Computation

Electronic structure of organic diradicals: Evaluation of the performance of coupled-cluster methods

(2008) Xiangzhu Li et al.   JOURNAL OF CHEMICAL PHYSICS

Mixed time-dependent density-functional theory/classical trajectory surface hopping study of oxirane photochemistry

(2008) Enrico Tapavicza et al.   JOURNAL OF CHEMICAL PHYSICS

Neutral and charged excitations in carbon fullerenes from first-principles many-body theories

(2008) Murilo L. Tiago et al.   JOURNAL OF CHEMICAL PHYSICS

Full optimization of Jastrow–Slater wave functions with application to the first-row atoms and homonuclear diatomic molecules

(2008) Julien Toulouse et al.   JOURNAL OF CHEMICAL PHYSICS