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- ACM0
- &DFT ... &END
| Alphabetic List of Keywords
- ACM1
- &DFT ... &END
| Alphabetic List of Keywords
- ACM3
- &DFT ... &END
| Alphabetic List of Keywords
- ADD_HYDROGEN
- &QMMM ... &END
| List of keywords in
- ALEXANDER MIXING
- &CPMD ... &END
| Alphabetic List of Keywords
- ALLTOALL
- &CPMD ... &END
| Alphabetic List of Keywords
- AMBER
- &QMMM ... &END
| List of keywords in
| List of keywords in
- ANDERSON MIXING
- &CPMD ... &END
| Alphabetic List of Keywords
- ANGSTROM
- &SYSTEM ... &END
| Alphabetic List of Keywords
| Alphabetic List of Keywords
| Alphabetic List of Keywords
| Constraints and Restraints
- ANNEALING
- &CPMD ... &END
| Alphabetic List of Keywords
| Wavefunction Convergence
- ARRAYSIZES ... END ARRAYSIZES
- &QMMM ... &END
| Defining internal Gromos array
| List of keywords in
| List of keywords in
| Keywords in the Gromos
| Hydrogen Capping vs. Link
- ATOMIC CHARGES
- &ATOMS ... &END
| Alphabetic List of Keywords
| Using Vanderbilt Ultrasoft Pseudopotentials
- AVERAGED POTENTIAL
- &PROP ... &END
| Alphabetic List of Keywords
- BECKE BETA
- &DFT ... &END
| Alphabetic List of Keywords
- BENCHMARK
- &CPMD ... &END
| Alphabetic List of Keywords
- BFGS
- &CPMD ... &END
| Alphabetic List of Keywords
- BLOCKSIZE STATES
- &CPMD ... &END
| Alphabetic List of Keywords
- BOGOLIUBOV CORRECTION
- &CPMD ... &END
| Alphabetic List of Keywords
- BOX TOLERANCE
- &QMMM ... &END
| List of keywords in
- BOX WALLS
- &QMMM ... &END
| List of keywords in
- BROYDEN MIXING
- &CPMD ... &END
| Alphabetic List of Keywords
- CAP_HYDROGEN
- &QMMM ... &END
| List of keywords in
- CAPPING
- &QMMM ... &END
| List of keywords in
| List of keywords in
| Hydrogen Capping vs. Link
| Hydrogen Capping vs. Link
- CELL
- &SYSTEM ... &END
| Alphabetic List of Keywords
| Alphabetic List of Keywords
- CENTER MOLECULE
- &CPMD ... &END
| Alphabetic List of Keywords
| Alphabetic List of Keywords
| Cell Size for Calculations
- CENTROID DYNAMICS
- &PIMD ... &END
| Alphabetic List of Keywords
- CG-ANALYTIC
- &RESP ... &END
| Alphabetic List of Keywords
- CG-FACTOR
- &RESP ... &END
| Alphabetic List of Keywords
- CHANGE BONDS
- &ATOMS ... &END
| Alphabetic List of Keywords
- CHARGE
- &SYSTEM ... &END
| Alphabetic List of Keywords
- CHARGES
- &PROP ... &END
| Alphabetic List of Keywords
- CHECK MEMORY
- &CPMD ... &END
| Alphabetic List of Keywords
- CHECK SYMMETRY
- &SYSTEM ... &END
| Alphabetic List of Keywords
| Alphabetic List of Keywords
- CLASSICAL CELL
- &SYSTEM ... &END
| Alphabetic List of Keywords
- CLASSICAL TEST
- &PIMD ... &END
| Alphabetic List of Keywords
- CLASSTRESS
- &CPMD ... &END
| Alphabetic List of Keywords
- CMASS
- &CPMD ... &END
| Alphabetic List of Keywords
- COMPRESS
- &CPMD ... &END
| Alphabetic List of Keywords
- CONDUCTIVITY
- &PROP ... &END
| Alphabetic List of Keywords
- CONFINEMENT POTENTIAL
- &ATOMS ... &END
| Alphabetic List of Keywords
- CONJUGATE GRADIENTS
- &CPMD ... &END
| Alphabetic List of Keywords
- CONSTANT CUTOFF
- &SYSTEM ... &END
| Alphabetic List of Keywords
| Explanation of Warnings and
- CONSTRAINTS ... END CONSTRAINTS
- &ATOMS ... &END
| Alphabetic List of Keywords
| Constraints and Restraints
- CONVERGENCE
- &CPMD ... &END
| Alphabetic List of Keywords
| Wavefunction Convergence
- CONVERGENCE
- &CPMD ... &END
| Alphabetic List of Keywords
- CONVERGENCE
- &LINRES ... &END
| Alphabetic List of Keywords
- CONVERGENCE
- &RESP ... &END
| Alphabetic List of Keywords
- COORDINATES
- &QMMM ... &END
| List of keywords in
| Keywords in the Gromos
| Hydrogen Capping vs. Link
| Hydrogen Capping vs. Link
- CORE SPECTRA
- &PROP ... &END
| Alphabetic List of Keywords
- CUBECENTER
- &PROP ... &END
| Alphabetic List of Keywords
- CUBEFILE
- &PROP ... &END
| Alphabetic List of Keywords
| Alphabetic List of Keywords
| Input Parameter Values
| Input Parameter Values
- CUTOFF
- &SYSTEM ... &END
| Alphabetic List of Keywords
| Alphabetic List of Keywords
| Pseudopotentials and Plane Wave
- DAVIDSON DIAGONALISATION
- &CPMD ... &END
| Alphabetic List of Keywords
- DAVIDSON PARAMETER
- &CPMD ... &END
| Alphabetic List of Keywords
- DAVIDSON PARAMETER
- &TDDFT ... &END
| Alphabetic List of Keywords
- DAVIDSON RDIIS
- &TDDFT ... &END
| Alphabetic List of Keywords
- DEBROGLIE
- &PIMD ... &END
| Alphabetic List of Keywords
- DEBUG CODE
- &CPMD ... &END
| Alphabetic List of Keywords
- DEBUG FILEOPEN
- &CPMD ... &END
| Alphabetic List of Keywords
- DEBUG FORCES
- &CPMD ... &END
| Alphabetic List of Keywords
- DEBUG MEMORY
- &CPMD ... &END
| Alphabetic List of Keywords
- DENSITY CUTOFF NUMBER
- &SYSTEM ... &END
| Alphabetic List of Keywords
- DIAGONAL
- &HARDNESS ... &END
| Alphabetic List of Keywords
- DIAGONALIZER
- &TDDFT ... &END
| Alphabetic List of Keywords
| Alphabetic List of Keywords
- DIFF FORMULA
- &LINRES ... &END
| Alphabetic List of Keywords
- DIIS MIXING
- &CPMD ... &END
| Alphabetic List of Keywords
- DIIS MIXING
- Alphabetic List of Keywords
- DIPOLE DYNAMICS
- &CPMD ... &END
| Alphabetic List of Keywords
- DIPOLE MOMENT
- &PROP ... &END
| Alphabetic List of Keywords
| Alphabetic List of Keywords
| Alphabetic List of Keywords
- DISTRIBUTE FNL
- &CPMD ... &END
| Alphabetic List of Keywords
- DISTRIBUTED LINALG
- &CPMD ... &END
| Alphabetic List of Keywords
- DUAL
- &SYSTEM ... &END
| Alphabetic List of Keywords
| Using Vanderbilt Ultrasoft Pseudopotentials
- DUMMY ATOMS
- &ATOMS ... &END
| Alphabetic List of Keywords
- ELECTRONIC SPECTRA
- &CPMD ... &END
| Alphabetic List of Keywords
| Alphabetic List of Keywords
| Electronic spectra
| What type of QM/MM
- ELECTROSTATIC COUPLING
- &QMMM ... &END
| List of keywords in
| List of keywords in
| List of keywords in
| List of keywords in
| List of keywords in
| List of keywords in
- ELECTROSTATIC POTENTIAL
- &CPMD ... &END
| Alphabetic List of Keywords
- ELF
- &CPMD ... &END
| Alphabetic List of Keywords
- EMASS
- &CPMD ... &END
| Alphabetic List of Keywords
- ENERGY PROFILE
- &SYSTEM ... &END
| Alphabetic List of Keywords
- ENERGYBANDS
- &CPMD ... &END
| Alphabetic List of Keywords
- EPR
- &RESP ... &END
| Alphabetic List of Keywords
- ESPWEIGHT
- &QMMM ... &END
| List of keywords in
- EXCHANGE CORRELATION TABLE
- &DFT ... &END
| Alphabetic List of Keywords
- EXCITED DIPOLE
- &PROP ... &END
| Alphabetic List of Keywords
- EXCLUSION
- &QMMM ... &END
| List of keywords in
| Hydrogen Capping vs. Link
| Hydrogen Capping vs. Link
- EXTERNAL POTENTIAL
- &CPMD ... &END
| Alphabetic List of Keywords
- EXTRAPOLATE WFN
- &CPMD ... &END
| Alphabetic List of Keywords
- FACMASS
- &PIMD ... &END
| Alphabetic List of Keywords
- FILE FUSION
- &CPMD ... &END
| Alphabetic List of Keywords
- FILEPATH
- Running CPMD
| &CPMD ... &END
| Alphabetic List of Keywords
- FINITE DIFFERENCES
- &CPMD ... &END
| Alphabetic List of Keywords
| Alphabetic List of Keywords
- FIXRHO UPWFN
- &CPMD ... &END
| Alphabetic List of Keywords
- FLEXIBLE WATER
- &QMMM ... &END
| List of keywords in
| Keywords in the Gromos
- FORCE FIELD ... END FORCE FIELD
- &CLASSIC ... &END
| Alphabetic List of Keywords
- FORCE STATE
- &TDDFT ... &END
| Alphabetic List of Keywords
- FREE ENERGY FUNCTIONAL
- &CPMD ... &END
| Alphabetic List of Keywords
| Alphabetic List of Keywords
- FREEZE QUANTUM
- &CLASSIC ... &END
| Alphabetic List of Keywords
- FULL TRAJECTORY
- &CLASSIC ... &END
| Alphabetic List of Keywords
- FUNCTIONAL
- &DFT ... &END
| Alphabetic List of Keywords
| Alphabetic List of Keywords
| Alphabetic List of Keywords
| Alphabetic List of Keywords
| Alphabetic List of Keywords
- GC-CUTOFF
- &DFT ... &END
| Alphabetic List of Keywords
| Using Vanderbilt Ultrasoft Pseudopotentials
- GDIIS
- &CPMD ... &END
| Alphabetic List of Keywords
- GENERATE COORDINATES
- &ATOMS ... &END
| Alphabetic List of Keywords
- GENERATE REPLICAS
- &PIMD ... &END
| Alphabetic List of Keywords
- GRADIENT CORRECTION
- &DFT ... &END
| Alphabetic List of Keywords
- GROMOS
- &QMMM ... &END
| List of keywords in
| List of keywords in
- GSHELL
- &CPMD ... &END
| Alphabetic List of Keywords
- HAMILTONIAN CUTOFF
- &CPMD ... &END
| Alphabetic List of Keywords
- HAMILTONIAN CUTOFF
- &RESP ... &END
| Alphabetic List of Keywords
- HARMONIC REFERENCE SYSTEM
- &CPMD ... &END
| Alphabetic List of Keywords
- HARTREE
- &DFT ... &END
| Alphabetic List of Keywords
- HARTREE-FOCK
- &DFT ... &END
| Alphabetic List of Keywords
- HESSCORE
- &CPMD ... &END
| Alphabetic List of Keywords
- HESSIAN
- &CPMD ... &END
| Alphabetic List of Keywords
| Alphabetic List of Keywords
- HFX CUTOFF
- &SYSTEM ... &END
| Alphabetic List of Keywords
- HIRSHFELD
- &QMMM ... &END
| List of keywords in
- HTHRS
- &LINRES ... &END
| Alphabetic List of Keywords
- IMPLICIT NEWTON RAPHSON
- &CPMD ... &END
| Alphabetic List of Keywords
- INITIALIZATION
- &PIMD ... &END
| Alphabetic List of Keywords
- INITIALIZE WAVEFUNCTION
- &CPMD ... &END
| Alphabetic List of Keywords
| Using Vanderbilt Ultrasoft Pseudopotentials
- INPUT
- &QMMM ... &END
| List of keywords in
| List of keywords in
| Hydrogen Capping vs. Link
| Hydrogen Capping vs. Link
- INTERFACE
- &CPMD ... &END
| Alphabetic List of Keywords
- INTFILE
- &CPMD ... &END
| Alphabetic List of Keywords
- ISOLATED MOLECULE
- &CPMD ... &END
| Alphabetic List of Keywords
| Cell Size for Calculations
- ISOTOPE
- &ATOMS ... &END
| Alphabetic List of Keywords
| Alphabetic List of Keywords
- ISOTROPIC CELL
- &SYSTEM ... &END
| Alphabetic List of Keywords
- KEEPREALSPACE
- &RESP ... &END
| Alphabetic List of Keywords
- KOHN-SHAM ENERGIES
- &CPMD ... &END
| Alphabetic List of Keywords
| What type of QM/MM
- KPERT
- &RESP ... &END
| Alphabetic List of Keywords
- KPOINTS
- &SYSTEM ... &END
| Alphabetic List of Keywords
- LANCZOS
- &RESP ... &END
| Alphabetic List of Keywords
- LANCZOS DIAGONALISATION
- &CPMD ... &END
| Alphabetic List of Keywords
| Alphabetic List of Keywords
- LANCZOS DIAGONALISATION
- &CPMD ... &END
| Alphabetic List of Keywords
- LANCZOS PARAMETER
- &CPMD ... &END
| Alphabetic List of Keywords
- LBFGS
- &CPMD ... &END
| Alphabetic List of Keywords
| Constraints and Restraints
| What type of QM/MM
- LDA CORRELATION
- &DFT ... &END
| Alphabetic List of Keywords
- LDOS
- &PROP ... &END
| Alphabetic List of Keywords
- LINEAR RESPONSE
- &CPMD ... &END
| Alphabetic List of Keywords
| What type of QM/MM
- LOCAL DIPOLE
- &PROP ... &END
| Alphabetic List of Keywords
- LOCAL SPIN DENSITY
- &CPMD ... &END
| Alphabetic List of Keywords
- LOCALIZATION
- &TDDFT ... &END
| Alphabetic List of Keywords
- LOCALIZE
- &PROP ... &END
| Alphabetic List of Keywords
| Alphabetic List of Keywords
| Alphabetic List of Keywords
- LOCALIZE
- &HARDNESS ... &END
| Alphabetic List of Keywords
- LOW SPIN EXCITATION
- &SYSTEM ... &END
| Alphabetic List of Keywords
| Alphabetic List of Keywords
| Restricted Open Shell Calculations
| What type of QM/MM
- LR KERNEL
- &DFT ... &END
| Alphabetic List of Keywords
| Alphabetic List of Keywords
- LR-TDDFT
- &TDDFT ... &END
| Alphabetic List of Keywords
- LSD
- &CPMD ... &END
| Alphabetic List of Keywords
| Alphabetic List of Keywords
| Alphabetic List of Keywords
| Restricted Open Shell Calculations
| What type of QM/MM
- LSE PARAMETERS
- &SYSTEM ... &END
| Alphabetic List of Keywords
| Restricted Open Shell Calculations
- MAXCPUTIME
- &CPMD ... &END
| Alphabetic List of Keywords
- MAXITER
- &CPMD ... &END
| Alphabetic List of Keywords
- MAXNN
- &QMMM ... &END
| List of keywords in
- MAXSTEP
- &CPMD ... &END
| Alphabetic List of Keywords
- MAXSTEP
- &LINRES ... &END
| Alphabetic List of Keywords
- MEMORY
- &CPMD ... &END
| Alphabetic List of Keywords
- MESH
- &SYSTEM ... &END
| Alphabetic List of Keywords
| Using Vanderbilt Ultrasoft Pseudopotentials
- METADYNAMICS ... END METADYNAMICS
- &ATOMS ... &END
| Alphabetic List of Keywords
- MIRROR
- &CPMD ... &END
| Alphabetic List of Keywords
- MIXDIIS
- &CPMD ... &END
| Alphabetic List of Keywords
- MIXSD
- &CPMD ... &END
| Alphabetic List of Keywords
- MODIFIED GOEDECKER
- &CPMD ... &END
| Alphabetic List of Keywords
- MOLECULAR DYNAMICS
- &CPMD ... &END
| Alphabetic List of Keywords
| Alphabetic List of Keywords
| Starting a QM/MM run
| Starting a QM/MM run
| What type of QM/MM
- MOLECULAR STATES
- &TDDFT ... &END
| Alphabetic List of Keywords
- MOVERHO
- &CPMD ... &END
| Alphabetic List of Keywords
- MOVIE
- &CPMD ... &END
| Alphabetic List of Keywords
| List of keywords in
- MOVIE TYPE
- &ATOMS ... &END
| Alphabetic List of Keywords
- MULTIPLICITY
- &SYSTEM ... &END
| Alphabetic List of Keywords
- n-CENTER CUTOFF
- &PROP ... &END
| Alphabetic List of Keywords
- NEWCODE
- &DFT ... &END
| Alphabetic List of Keywords
| Alphabetic List of Keywords
- NMR
- &RESP ... &END
| Alphabetic List of Keywords
- NOGEOCHECK
- &CPMD ... &END
| Alphabetic List of Keywords
- NONORTHOGONAL ORBITALS
- &CPMD ... &END
| Alphabetic List of Keywords
- NOOPT
- &RESP ... &END
| Alphabetic List of Keywords
- NOPRINT ORBITALS
- &PROP ... &END
| Alphabetic List of Keywords
- NORMAL MODES
- &PIMD ... &END
| Alphabetic List of Keywords
- NOSE
- &CPMD ... &END
| Alphabetic List of Keywords
| Alphabetic List of Keywords
- NOSE PARAMETERS
- &CPMD ... &END
| Alphabetic List of Keywords
- NOSPLIT
- &QMMM ... &END
| List of keywords in
| List of keywords in
- NSUP
- &SYSTEM ... &END
| Alphabetic List of Keywords
- OCCUPATION
- &SYSTEM ... &END
| Alphabetic List of Keywords
- ODIIS
- &CPMD ... &END
| Alphabetic List of Keywords
| Alphabetic List of Keywords
| Alphabetic List of Keywords
| Execution of QM/MM runs
- OLDCODE
- &DFT ... &END
| Alphabetic List of Keywords
| Alphabetic List of Keywords
| Alphabetic List of Keywords
- OPTIMIZE
- &CPMD ... &END
| Alphabetic List of Keywords
| Alphabetic List of Keywords
| Constraints and Restraints
| What type of QM/MM
| What type of QM/MM
- OPTIMIZE SLATER EXPONENTS
- &PROP ... &END
| Alphabetic List of Keywords
- OPTIMIZER
- &LINRES ... &END
| Alphabetic List of Keywords
- ORBITAL HARDNESS
- Input Sections
| &CPMD ... &END
| Alphabetic List of Keywords
- ORBITALS
- &HARDNESS ... &END
| Alphabetic List of Keywords
| Alphabetic List of Keywords
- ORTHOGONALIZATION
- &CPMD ... &END
| Alphabetic List of Keywords
- OUTPUT
- &PIMD ... &END
| Alphabetic List of Keywords
- PARRINELLO-RAHMAN
- &CPMD ... &END
| Alphabetic List of Keywords
- PATH INTEGRAL
- Input Sections
| &CPMD ... &END
| Alphabetic List of Keywords
| What type of QM/MM
- PATH SAMPLING
- &CPMD ... &END
| Alphabetic List of Keywords
- PCG
- &CPMD ... &END
| Alphabetic List of Keywords
| Alphabetic List of Keywords
| Alphabetic List of Keywords
| Execution of QM/MM runs
- PCG PARAMETER
- &TDDFT ... &END
| Alphabetic List of Keywords
- PHONON
- &RESP ... &END
| Alphabetic List of Keywords
- POINT GROUP
- &SYSTEM ... &END
| Alphabetic List of Keywords
| Alphabetic List of Keywords
- POISSON SOLVER
- &SYSTEM ... &END
| Alphabetic List of Keywords
| Alphabetic List of Keywords
| Cell Size for Calculations
- POLAK
- &RESP ... &END
| Alphabetic List of Keywords
- POLARISABILITY
- &PROP ... &END
| Alphabetic List of Keywords
- POLYMER
- &SYSTEM ... &END
| Alphabetic List of Keywords
| Alphabetic List of Keywords
| Cell Size for Calculations
| Cell Size for Calculations
| Cell Size for Calculations
| Cell Size for Calculations
| Cell Size for Calculations
- POPULATION ANALYSIS
- &PROP ... &END
| Alphabetic List of Keywords
- PRESSURE
- &SYSTEM ... &END
| Alphabetic List of Keywords
- PRFO
- &CPMD ... &END
| Alphabetic List of Keywords
- PRFO NSVIB
- &CPMD ... &END
| Alphabetic List of Keywords
- PRFO
- &CPMD ... &END
| Alphabetic List of Keywords
- PRINT
- &CPMD ... &END
| Alphabetic List of Keywords
- PRINT COORDINATES
- &CLASSIC ... &END
| Alphabetic List of Keywords
- PRINT ENERGY
- &CPMD ... &END
| Alphabetic List of Keywords
| File Formats and Interpretation
- PRINT FF
- &CLASSIC ... &END
| Alphabetic List of Keywords
- PRINT LEVEL
- &PIMD ... &END
| Alphabetic List of Keywords
- PROCESSOR GROUPS
- &PIMD ... &END
| Alphabetic List of Keywords
- PROJECT
- &CPMD ... &END
| Alphabetic List of Keywords
- PROJECT WAVEFUNCTION
- &PROP ... &END
| Alphabetic List of Keywords
- PROPERTIES
- Input Sections
| &CPMD ... &END
| &PROP ... &END
| Alphabetic List of Keywords
| Alphabetic List of Keywords
| What type of QM/MM
| Input Parameter Values
- PROPERTY
- &TDDFT ... &END
| Alphabetic List of Keywords
- QMMM
- Input Sections
| &CPMD ... &END
| Alphabetic List of Keywords
| Alphabetic List of Keywords
| Alphabetic List of Keywords
| Input files for QM/MM
| What type of QM/MM
- QS_LIMIT
- &LINRES ... &END
| Alphabetic List of Keywords
- QUENCH
- &CPMD ... &END
| Alphabetic List of Keywords
| Some special cases
| Starting a QM/MM run
- RAMAN
- &RESP ... &END
| Alphabetic List of Keywords
- RANDOMIZE
- &CPMD ... &END
| Alphabetic List of Keywords
- RANDOMIZE
- &TDDFT ... &END
| Alphabetic List of Keywords
- RATTLE
- &CPMD ... &END
| Alphabetic List of Keywords
- RCUT_ESP
- &QMMM ... &END
| List of keywords in
| List of keywords in
| List of keywords in
- RCUT_MIX
- &QMMM ... &END
| List of keywords in
| List of keywords in
| List of keywords in
| List of keywords in
| List of keywords in
- RCUT_NN
- &QMMM ... &END
| List of keywords in
| List of keywords in
| List of keywords in
| List of keywords in
| List of keywords in
- READ REPLICAS
- &PIMD ... &END
| Alphabetic List of Keywords
- REAL SPACE WFN KEEP
- &CPMD ... &END
| Alphabetic List of Keywords
- REFATOM
- &HARDNESS ... &END
| Alphabetic List of Keywords
- REFERENCE CELL
- &SYSTEM ... &END
| Alphabetic List of Keywords
- REFUNCT
- &DFT ... &END
| Alphabetic List of Keywords
- REORDER
- &TDDFT ... &END
| Alphabetic List of Keywords
- REORDER LOCAL
- &TDDFT ... &END
| Alphabetic List of Keywords
- RESCALE OLD VELOCITIES
- &CPMD ... &END
| Alphabetic List of Keywords
- RESTART
- &CPMD ... &END
| Alphabetic List of Keywords
| Alphabetic List of Keywords
| Alphabetic List of Keywords
| General information
| General information
| Input Parameter Values
- RESTART TRAJECTORY
- &QMMM ... &END
| List of keywords in
- RESTFILE
- &CPMD ... &END
| Alphabetic List of Keywords
| General information
| General information
| Input Parameter Values
- RFO ORDER=nsorder
- &CPMD ... &END
| Alphabetic List of Keywords
- RHOOUT
- &CPMD ... &END
| Alphabetic List of Keywords
| Input Parameter Values
- ROTATION PARAMETER
- &TDDFT ... &END
| Alphabetic List of Keywords
- SAMPLE INTERACTING
- &QMMM ... &END
| List of keywords in
- SCALE
- &SYSTEM ... &END
| Alphabetic List of Keywords
- SCALED MASSES
- &CPMD ... &END
| Alphabetic List of Keywords
- SHIFT POTENTIAL
- &CPMD ... &END
| Alphabetic List of Keywords
- SLATER
- &DFT ... &END
| Alphabetic List of Keywords
- SMOOTH
- &DFT ... &END
| Alphabetic List of Keywords
- SPLINE
- &CPMD ... &END
| Alphabetic List of Keywords
| Wavefunction Convergence
| Explanation of Warnings and
- SPLIT
- &QMMM ... &END
| List of keywords in
| List of keywords in
- STAGING
- &PIMD ... &END
| Alphabetic List of Keywords
- STATES
- &SYSTEM ... &END
| Alphabetic List of Keywords
- STATES
- &TDDFT ... &END
| Alphabetic List of Keywords
- STEEPEST DESCENT
- &CPMD ... &END
| Alphabetic List of Keywords
| Alphabetic List of Keywords
| Alphabetic List of Keywords
- STEPLENGTH
- &LINRES ... &END
| Alphabetic List of Keywords
- stopping a run
- Running CPMD
- STORE
- &CPMD ... &END
| Alphabetic List of Keywords
| General information
| Input Parameter Values
- STRESS TENSOR
- &CPMD ... &END
| Alphabetic List of Keywords
- STRESS TENSOR
- &SYSTEM ... &END
| Alphabetic List of Keywords
- STRUCTURE
- &CPMD ... &END
| Alphabetic List of Keywords
- SUBTRACT
- &CPMD ... &END
| Alphabetic List of Keywords
| List of keywords in
- SURFACE
- &SYSTEM ... &END
| Alphabetic List of Keywords
| Alphabetic List of Keywords
| Cell Size for Calculations
| Cell Size for Calculations
| Cell Size for Calculations
| Cell Size for Calculations
- SURFACE HOPPING
- &CPMD ... &END
| Alphabetic List of Keywords
- SYMMETRIZE COORDINATES
- &SYSTEM ... &END
| Alphabetic List of Keywords
- SYMMETRY
- &SYSTEM ... &END
| Alphabetic List of Keywords
| Alphabetic List of Keywords
| Alphabetic List of Keywords
| Alphabetic List of Keywords
| Cell Size for Calculations
| Cell Size for Calculations
| What type of QM/MM
- TAMM-DANCOFF
- &TDDFT ... &END
| Alphabetic List of Keywords
| Alphabetic List of Keywords
| Alphabetic List of Keywords
| Alphabetic List of Keywords
| Alphabetic List of Keywords
- TASKGROUPS
- &CPMD ... &END
| Alphabetic List of Keywords
| CPMD on parallel computers
- TD_METHOD_A
- &TDDFT ... &END
| Alphabetic List of Keywords
- TDDFT
- &CPMD ... &END
| Alphabetic List of Keywords
| Some special cases
- TEMPCONTROL
- &CPMD ... &END
| Alphabetic List of Keywords
- TEMPERATURE
- &CPMD ... &END
| Alphabetic List of Keywords
| Alphabetic List of Keywords
- TEMPERATURE ELECTRON
- &CPMD ... &END
| Alphabetic List of Keywords
- TESR
- &SYSTEM ... &END
| Alphabetic List of Keywords
- THAUTO
- &LINRES ... &END
| Alphabetic List of Keywords
| Alphabetic List of Keywords
- TIGHTPREC
- &RESP ... &END
| Alphabetic List of Keywords
- TIMESTEP
- &CPMD ... &END
| Alphabetic List of Keywords
- TIMESTEP ELECTRONS
- &CPMD ... &END
| Alphabetic List of Keywords
- TIMESTEP IONS
- &CPMD ... &END
| Alphabetic List of Keywords
- TIMINGS
- &QMMM ... &END
| List of keywords in
- TOPOLOGY
- &QMMM ... &END
| List of keywords in
| List of keywords in
| List of keywords in
| Hydrogen Capping vs. Link
| Hydrogen Capping vs. Link
- TRAJECTORY
- &CPMD ... &END
| Alphabetic List of Keywords
| Postprocessing
| Other Keywords
- TRANSITION MOMENT
- &PROP ... &END
| Alphabetic List of Keywords
- TROTTER DIMENSION
- &PIMD ... &END
| Alphabetic List of Keywords
- TROTTER FACTOR
- &CPMD ... &END
| Alphabetic List of Keywords
- TROTTER FACTORIZATION OFF
- &CPMD ... &END
| Alphabetic List of Keywords
- [TSDE, TSDP, TSDC]
- Alphabetic List of Keywords
- UPDATE LIST
- &QMMM ... &END
| List of keywords in
| List of keywords in
- VDW CORRECTION
- &VDW ... &END
| Alphabetic List of Keywords
| Van der Waals potential
- VDW-CELL
- &VDW ... &END
| Alphabetic List of Keywords
- VDW-CUTOFF
- &VDW ... &END
| Alphabetic List of Keywords
- VELOCITIES ... END VELOCITIES
- &ATOMS ... &END
| Alphabetic List of Keywords
- VERBOSE
- &QMMM ... &END
| List of keywords in
- VIBRATIONAL ANALYSIS
- &CPMD ... &END
| Alphabetic List of Keywords
| Some special cases
| What type of QM/MM
- WANNIER OPTIMIZATION
- &CPMD ... &END
| Alphabetic List of Keywords
- WANNIER PARAMETER
- &CPMD ... &END
| Alphabetic List of Keywords
- WANNIER REFERENCE
- &CPMD ... &END
| Alphabetic List of Keywords
- WANNIER SCREENING
- &DFT ... &END
| Alphabetic List of Keywords
- WANNIER SERIAL
- &CPMD ... &END
| Alphabetic List of Keywords
- WANNIER TYPE
- &CPMD ... &END
| Alphabetic List of Keywords
- WANNIER WFNOUT
- &CPMD ... &END
| Alphabetic List of Keywords
| Explanation of Warnings and
- WRITE LOCALTEMP
- &QMMM ... &END
| List of keywords in
- XC_ANALYTIC
- &LINRES ... &END
| Alphabetic List of Keywords
| Alphabetic List of Keywords
- XC_DD_ANALYTIC
- &LINRES ... &END
| Alphabetic List of Keywords
- XC_EPS
- &LINRES ... &END
| Alphabetic List of Keywords
- ZDIIS
- &LINRES ... &END
| Alphabetic List of Keywords
| Alphabetic List of Keywords
- ZFLEXIBLE CELL
- &SYSTEM ... &END
| Alphabetic List of Keywords
2006-03-29 cpmd@cpmd.org