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Features

• Single-point energy calculations
• Geometry optimizations
• First-order properties
• Harmonic vibrational frequencies
• Infrared intensities
• Raman intensities (not part of the public release)
• NMR chemical shifts
• Nuclear spin-rotation constants
• Magnetizabilities
• Rotational g-tensors
• Indirect spin-spin coupling constants
• Electronic g-tensors (not part of the public release)
• Electron spin-rotation tensors (not part of the public release)
• Second-order properties
• Third-order properties (not part of the public release)
• Linear- and quadratic response properties (partially not part of the public release)
• Electronically excited states via CC-LR EOM-CC
• Ionized and electron-attaches states via EOM-CC
• Geometry optimization for electronically excited, ionized or electron-attached states
• Multireference CC calculations (not part of the public release)
• Anharmonic force-field calculations
• Vibrationally averaged properties
• Relativistic corrections
• Diagonal Born-Oppenheimer corrections
• Basis-set superposition errors
• Automated addivity and basis-set extrapolation schemes
• Finite-difference calculations
• Finite-field calculations
• Use of localized orbitals
• Basis sets up to i-functions
• Effective core potentials
• Using scaled nuclear charges (not part of public release)
• Mulliken population analysis
• Fitting of re structures to rotational constants
• Calculation of intrinsic reaction coordinates (not part of public release)
• Interface to MRCC
• Interface to GIMIC
• Interface to NEWTON-X
• Interface to DIRAC
• Interface to QCUMBRE (not part of public release)
• Graphical interfaces to JMOL, MOLDEN, and MOLEKEL