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Running CfourRunning Cfour in parallelInput file ZMATMolecular geometry inputQuantum chemical method inputBasis-Set inputBasis-set file GENBASEffective core potentialsEffective-core-potential file ECPDATAMemory management

Single-point energy calculationsGeometry optimizationCalculation of first-order propertiesCalculation of second-order propertiesCalculation of third-order properties (not part of the public release)Calculation of harmonic frequencies and IR intensitiesCalculation of Raman intensities (not part of the public release) Calculation of NMR chemical shiftsCalculation of nuclear spin-rotation constantsCalculation of indirect spin-spin coupling constantsCalculation of magnetizabilities and rotational g-tensorsCalculation of frequency-dependent polarizabilitiesCalculation of frequency-dependent hyperpolarizabilities (not part of the public release)Calculation of Verdet constants (not part of the public release)Calculation of diagonal Born-Oppenheimer correctionsCalculating harmonic frequencies by finite differences in parallelCalculation of anharmonic force fieldsCalculation of vibrationally averaged propertiesCalculation of relativistic correctionsSpin-free exact two-component theory in its one-electron variant SACC: Unitary group-based spin-adapted coupled-cluster calculations (not part of the public release)Treatment of electronically excited statesTreatment of ionized and electron-attached statesMultireference coupled-cluster calculations (not part of the public release)Equation-of-motion calculations with continuum orbitals (not part of the public release)CASSCF (not part of the public release)

Spin-component scaled MP2 calculations (not part of the public release)Hartree-Fock stability analysisGeneration of QRHF orbitalsRunning Calculations on a GridLeast-squares fitting (not part of the public release) Doing grid calculations in parallel (not part of the public release) Doing an energy-only geometry optimization in parallel (not part of the public release) Frozen-core calculationsEfficient implementation for frozen-core gradient calculationsPartial AO algorithmsOrbital numbering in the outputCalculation for non-standard isotopologuesCalculation with external electric fieldsCalculation with external one-electron perturbationBasis-set superposition error calculationAddivity and basis-set extrapolation techniquesLeast-squares-fit of equilibrium geometriesUse of internal and symmetry-adapted internal coordinatesUsing linear combinations of original ZMAT coordinates (not part of the public release)Transformation of force fields between isotopologues (not part of the public release)Franck-Condon interfaceProjection of harmonic frequencies and normal coordinatesNon-standard File Handling and Restart Calculations Plotting vibronic wavefunctions generated with xsim Finite-nucleus model for relativistic calculations (not part of the public release)Calculation of intrinsic reaction coordinates (not part of the public release) Plotting stick spectra for vibrational frequency calculations (not part of the public release)Scripts for calculating harmonic frequencies by finite differences in parallelScripts for doing VPT2 calculations by finite differences in parallelSpecifying occupancies for parallel finite-difference frequency calculations (not part of the public release)Manual for GUINEA

Determination electric-field gradients for other isotopomers Conversion of computed electric-field gradients to quadrupole couplings

List of keywords in alphabetical orderList of used physical constantsList of used atomic massesList of used nuclear quadrupole momentsList of used nuclear g-factors

Interface to MRCCInterface to GIMICInterface to NEWTON-XInterface to DIRACGraphical interfaces to JMOL, MOLDEN, and MOLEKELThermodynamic properties at finite temperature

Programmer's ManualCreating testcase for inclusion in the testsuite