Structure and Reactivity

Geometry Optimizations
H₂O: Geometry Optimization
Formaldehyde: another Optimization
Aspirin: an optimization in delocalized coordinates
AuH: Scalar-Relativistic Optimization
H₂O: restraint Geometry Optimization
H₂O: new constraint Geometry Optimization
LiF: optimization with an external electric field or point charges
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
H₂O: (non-)Linear Transit
Quild
CO: Quild B3LYP geometry optimization
H₂O dimer: Quild QM/MM geometry optimization
F^- + CH₃Cl: Quild transition state search
DFTB
Aspirin: DFTB geometry optimization
CH₃CN_3H2O: DFTB frequency calculation
Total energy, Multiplet States, S², Localized hole, CEBE
H₂O: Total Energy calculation
Cr(NH₃)₆: Multiplet States
CuH+: calculation of S²
N₂⁺: Localized Hole
NNO: Core-electron binding energies

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