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Manual

Running Cfour
Running Cfour in parallel
Input file ZMAT
Molecular geometry input
Quantum chemical method input
Basis-Set input
Basis-set file GENBAS
Effective core potentials
Effective-core-potential file ECPDATA
Memory management

Single-point energy calculations
Geometry optimization
Calculation of first-order properties
Calculation of second-order properties
Calculation of third-order properties (not part of the public release)
Calculation of harmonic frequencies and IR intensities
Calculation of Raman intensities (not part of the public release)
Calculation of NMR chemical shifts
Calculation of nuclear spin-rotation constants
Calculation of indirect spin-spin coupling constants
Calculation of magnetizabilities and rotational g-tensors
Calculation of frequency-dependent polarizabilities
Calculation 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 corrections
Calculating harmonic frequencies by finite differences in parallel
Calculation of anharmonic force fields
Calculation of vibrationally averaged properties
Calculation of relativistic corrections
Spin-free exact two-component theory in its one-electron variant
Treatment of electronically excited states
Treatment of ionized and electron-attached states
Multireference coupled-cluster calculations (not part of the public release)
Equation-of-motion calculations with continuum orbitals (not part of the public release)

Spin-component scaled MP2 calculations (not part of the public release)
Hartree-Fock stability analysis
Generation of QRHF orbitals
Running Calculations on a Grid
Least-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 calculations
Efficient implementation for frozen-core gradient calculations
Partial AO algorithms
Orbital numbering in the output
Calculation for non-standard isotopologues
Calculation with external electric fields
Calculation with external one-electron perturbation
Basis-set superposition error calculation
Addivity and basis-set extrapolation techniques
Least-squares-fit of equilibrium geometries
Use of internal and symmetry-adapted internal coordinates
Transformation of force fields between isotopologues (not part of the public release)
Franck-Condon interface
Projection of harmonic frequencies and normal coordinates
Non-standard File Handling and Restart Calculations
Plotting vibronic wavefunctions generated with xsim
Finite-nucleus model for relativistic calculations (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 parallel
Scripts for doing VPT2 calculations by finite differences in parallel
Specifying occupancies for parallel finite-difference frequency calculations (not part of the public release)
Manual for GUINEA (not part of the public release)

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

List of keywords in alphabetical order
List of used physical constants
List of used atomic masses
List of used nuclear quadrupole moments
List of used nuclear g-factors

Interface to MRCC
Interface to GIMIC
Interface to NEWTON-X
Interface to DIRAC
Graphical interfaces to JMOL, MOLDEN, and MOLEKEL
Thermodynamic properties at finite temperature

Programmer's Manual
Creating testcase for inclusion in the testsuite

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Page last modified on March 01, 2016, at 12:30 AM
This page has been visited 24 times since December 2010.
CFOUR is partially supported by the U.S. National Science Foundation.