Structure and Reactivity
Geometry OptimizationsH2O: Geometry Optimization
Formaldehyde: another Optimization
Aspirin: an optimization in delocalized coordinates
AuH: Scalar-Relativistic Optimization
H2O: restraint Geometry Optimization
H2O: new constraint Geometry Optimization
Transition States, Linear Transits, Intrinsic Reaction Coordinates
HCN: LT, Frequencies, TS, and IRC
HCN: transition state search with the CINEB method
C2H6 internal rotation: TS search using partial Hessian
CH4+HgCl2⇔CH3HgCl+HCl: a TS search
H2O: constraint Linear Transit
Quild
CO: Quild B3LYP geometry optimization
H2O dimer: Quild QM/MM geometry optimization
F- + CH3Cl: Quild transition state search
Multiplet States, S2, Localized hole, CEBE
Cr(NH3)6: Multiplet States
CuH+: calculation of S2
N2+: Localized Hole
NNO: Core-electron binding energies
